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ASINEX-ZINC00297334

 MMsINC code: MMs00112534
Type: Tautomer
Formula: C16H17NO2
SMILES:   OC=1CC(CC(=O)C=1c1c2c([nH]c1)cccc2)(C)C
InChI:   InChI=1/C16H17NO2/c1-16(2)7-13(18)15(14(19)8-16)11-9-17-12-6-4-3-5-10(11)12/h3-6,9,17-18H,7-8H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.489 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.317 g/mol  logS: -3.31407  SlogP: 3.8261  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.102803  Sterimol/B1: 3.73416  Sterimol/B2: 4.07408  Sterimol/B3: 4.31694
  Sterimol/B4: 5.00366  Sterimol/L: 13.4528 
 
 Surface and Volume Properties
  Accessible surface: 465.893  Positive charged surface: 273.714  Negative charged surface: 190.22  Volume: 251.625
  Hydrophobic surface: 325.214  Hydrophilic surface: 140.679
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs00112533
ASINEX-ZINC00297334