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PUBCHEM-ZINC06487032

 MMsINC code: MMs03761851
Type: Neutral
Formula: C18H17NO2
SMILES:   OC(=O)CC(C)c1c2c([nH]c1-c1ccccc1)cccc2
InChI:   InChI=1/C18H17NO2/c1-12(11-16(20)21)17-14-9-5-6-10-15(14)19-18(17)13-7-3-2-4-8-13/h2-10,12,19H,11H2,1H3,(H,20,21)/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.3306 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.339 g/mol  logS: -4.49797  SlogP: 4.4131  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139686  Sterimol/B1: 2.32998  Sterimol/B2: 4.7102  Sterimol/B3: 5.16462
  Sterimol/B4: 7.28578  Sterimol/L: 13.8527 
 
 Surface and Volume Properties
  Accessible surface: 511.804  Positive charged surface: 282.485  Negative charged surface: 225.38  Volume: 279.875
  Hydrophobic surface: 379.155  Hydrophilic surface: 132.649
 
 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


MMs03761852
PUBCHEM-ZINC06487032