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ASINEX-ZINC00864431

 MMsINC code: MMs00198929
Type: Neutral
Formula: C25H27NO5
SMILES:   O1CCCC1CN1C(C(C(=O)c2ccc(cc2)C)=C(O)C1=O)c1ccc(OCC)cc1
InChI:   InChI=1/C25H27NO5/c1-3-30-19-12-10-17(11-13-19)22-21(23(27)18-8-6-16(2)7-9-18)24(28)25(29)26(22)15-20-5-4-14-31-20/h6-13,20,22,28H,3-5,14-15H2,1-2H3/t20-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.285 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.493 g/mol  logS: -5.40913  SlogP: 4.24652  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.194827  Sterimol/B1: 3.11858  Sterimol/B2: 4.92744  Sterimol/B3: 6.71074
  Sterimol/B4: 10.0983  Sterimol/L: 17.1614 
 
 Surface and Volume Properties
  Accessible surface: 728.701  Positive charged surface: 479.752  Negative charged surface: 248.949  Volume: 410.875
  Hydrophobic surface: 592.726  Hydrophilic surface: 135.975
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00198932
ASINEX-ZINC00864431


MMs00198930
ASINEX-ZINC00864431


MMs00198931
ASINEX-ZINC00864431