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ACDBLOCKS-ZINC03748658

 MMsINC code: MMs00001772
Type: Ionized
Formula: C12H12NO2-
SMILES:   O=C([O-])c1[nH]c2c(cc(cc2)C(C)C)c1
InChI:   InChI=1/C12H13NO2/c1-7(2)8-3-4-10-9(5-8)6-11(13-10)12(14)15/h3-7,13H,1-2H3,(H,14,15)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.2966 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.233 g/mol  logS: -3.56191  SlogP: 1.6548  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0769572  Sterimol/B1: 2.38258  Sterimol/B2: 3.61459  Sterimol/B3: 4.47128
  Sterimol/B4: 4.91465  Sterimol/L: 13.204 
 
 Surface and Volume Properties
  Accessible surface: 420.436  Positive charged surface: 228.596  Negative charged surface: 186.088  Volume: 200.25
  Hydrophobic surface: 262.016  Hydrophilic surface: 158.42
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 2  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:


MMs00001771
ACDBLOCKS-ZINC03748658