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ASINEX-ZINC05014656

 MMsINC code: MMs00435783
Type: Neutral
Formula: C21H27NO4
SMILES:   O(CC(O)CN1CCC(CC1)C(OCC)=O)c1cc2c(cc1)cccc2
InChI:   InChI=1/C21H27NO4/c1-2-25-21(24)17-9-11-22(12-10-17)14-19(23)15-26-20-8-7-16-5-3-4-6-18(16)13-20/h3-8,13,17,19,23H,2,9-12,14-15H2,1H3/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.45 g/mol  logS: -4.05273  SlogP: 2.8546  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0226614  Sterimol/B1: 2.32544  Sterimol/B2: 2.54641  Sterimol/B3: 4.41001
  Sterimol/B4: 6.99934  Sterimol/L: 22.4768 
 
 Surface and Volume Properties
  Accessible surface: 677.439  Positive charged surface: 462.659  Negative charged surface: 203.694  Volume: 356.5
  Hydrophobic surface: 573.256  Hydrophilic surface: 104.183
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00435784
ASINEX-ZINC05014656