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ACDBLOCKS-ZINC03748675

 MMsINC code: MMs00001780
Type: Ionized
Formula: C12H12NO2-
SMILES:   O=C([O-])c1[nH]c2cc(ccc2c1)C(C)C
InChI:   InChI=1/C12H13NO2/c1-7(2)8-3-4-9-6-11(12(14)15)13-10(9)5-8/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)=22.3575 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: 0.0776058  Sterimol/B1: 2.38734  Sterimol/B2: 3.43502  Sterimol/B3: 4.55903
  Sterimol/B4: 4.91033  Sterimol/L: 13.3302 
 
 Surface and Volume Properties
  Accessible surface: 411.548  Positive charged surface: 225.592  Negative charged surface: 180.268  Volume: 200.25
  Hydrophobic surface: 255.941  Hydrophilic surface: 155.607
 
 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:


MMs00001779
ACDBLOCKS-ZINC03748675