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ASINEX-ZINC00864429

 MMsINC code: MMs00198924
Type: Tautomer
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/h6-13,20,22,27H,3-5,14-15H2,1-2H3/b23-21-/t20-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.075 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.493 g/mol  logS: -5.40913  SlogP: 4.08992  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.335229  Sterimol/B1: 2.35765  Sterimol/B2: 3.85744  Sterimol/B3: 7.09336
  Sterimol/B4: 11.0032  Sterimol/L: 14.485 
 
 Surface and Volume Properties
  Accessible surface: 690.068  Positive charged surface: 472.26  Negative charged surface: 217.807  Volume: 408.625
  Hydrophobic surface: 539.436  Hydrophilic surface: 150.632
 
 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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Parent related molecule:


MMs00198921
ASINEX-ZINC00864429