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COMGENEX-ZINC06740520

 MMsINC code: MMs01199356
Type: Neutral
Formula: C18H17NO2
SMILES:   OC(=O)CC(c1ccc(cc1)C)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C18H17NO2/c1-12-6-8-13(9-7-12)15(10-18(20)21)16-11-19-17-5-3-2-4-14(16)17/h2-9,11,15,19H,10H2,1H3,(H,20,21)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.2358 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.339 g/mol  logS: -3.70395  SlogP: 4.08292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.195992  Sterimol/B1: 2.85286  Sterimol/B2: 3.94527  Sterimol/B3: 4.32579
  Sterimol/B4: 7.40854  Sterimol/L: 14.1627 
 
 Surface and Volume Properties
  Accessible surface: 519.206  Positive charged surface: 303.537  Negative charged surface: 213.409  Volume: 278.625
  Hydrophobic surface: 397.319  Hydrophilic surface: 121.887
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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


MMs01199357
COMGENEX-ZINC06740520