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NCID-ZINC00006364

 MMsINC code: MMs02212900
Type: Neutral
Formula: C6H7NO2
SMILES:   Oc1cc(N)ccc1O
InChI:   InChI=1/C6H7NO2/c7-4-1-2-5(8)6(9)3-4/h1-3,8-9H,7H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.4811 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 125.127 g/mol  logS: -0.38186  SlogP: 0.68  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0154304  Sterimol/B1: 2.097  Sterimol/B2: 2.31614  Sterimol/B3: 2.75922
  Sterimol/B4: 4.9145  Sterimol/L: 9.1466 
 
 Surface and Volume Properties
  Accessible surface: 293.646  Positive charged surface: 189.435  Negative charged surface: 104.211  Volume: 115.375
  Hydrophobic surface: 133.789  Hydrophilic surface: 159.857
 
 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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Ions/Tautomers related molecules: no related molecules available.