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PUBCHEM-ZINC06092464

 MMsINC code: MMs03538565
Type: Neutral
Formula: C7H9NO2
SMILES:   Oc1cc(ccc1)CON
InChI:   InChI=1/C7H9NO2/c8-10-5-6-2-1-3-7(9)4-6/h1-4,9H,5,8H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.6199 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 139.154 g/mol  logS: -1.22505  SlogP: 1.0489  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0626861  Sterimol/B1: 2.4721  Sterimol/B2: 2.54767  Sterimol/B3: 2.89876
  Sterimol/B4: 5.21043  Sterimol/L: 10.8508 
 
 Surface and Volume Properties
  Accessible surface: 334.965  Positive charged surface: 210.634  Negative charged surface: 124.331  Volume: 136
  Hydrophobic surface: 199.719  Hydrophilic surface: 135.246
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules: no related molecules available.