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PUBCHEM-ZINC02026120

 MMsINC code: MMs02857768
Type: Neutral
Formula: C8H9NO2
SMILES:   O1c2c(nccc2)CCC1O
InChI:   InChI=1/C8H9NO2/c10-8-4-3-6-7(11-8)2-1-5-9-6/h1-2,5,8,10H,3-4H2/t8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.8723 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 151.165 g/mol  logS: -0.39387  SlogP: 0.72497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0628461  Sterimol/B1: 2.86202  Sterimol/B2: 2.93955  Sterimol/B3: 3.24994
  Sterimol/B4: 4.62401  Sterimol/L: 10.1055 
 
 Surface and Volume Properties
  Accessible surface: 328.613  Positive charged surface: 234.04  Negative charged surface: 94.5734  Volume: 142
  Hydrophobic surface: 252.867  Hydrophilic surface: 75.746
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.