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OAKWOOD-ZINC04294565

 MMsINC code: MMs02552193
Type: Neutral
Formula: C12H13NO2
SMILES:   OC(=O)CC(C)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C12H13NO2/c1-8(6-12(14)15)10-7-13-11-5-3-2-4-9(10)11/h2-5,7-8,13H,6H2,1H3,(H,14,15)/t8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.0757 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.241 g/mol  logS: -2.10279  SlogP: 2.7461  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113722  Sterimol/B1: 2.33401  Sterimol/B2: 3.78531  Sterimol/B3: 4.72445
  Sterimol/B4: 4.95708  Sterimol/L: 13.1397 
 
 Surface and Volume Properties
  Accessible surface: 411.585  Positive charged surface: 242.049  Negative charged surface: 165.343  Volume: 200.875
  Hydrophobic surface: 258.748  Hydrophilic surface: 152.837
 
 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


MMs02552194
OAKWOOD-ZINC04294565