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ACROSORGANICS-ZINC00156530

 MMsINC code: MMs00005446
Type: Neutral
Formula: C7H7NO2
SMILES:   OC(=O)Cc1ncccc1
InChI:   InChI=1/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.4152 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 137.138 g/mol  logS: -0.31053  SlogP: 0.70867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0672566  Sterimol/B1: 2.44416  Sterimol/B2: 2.84329  Sterimol/B3: 3.40634
  Sterimol/B4: 4.76227  Sterimol/L: 10.6051 
 
 Surface and Volume Properties
  Accessible surface: 315.17  Positive charged surface: 204.915  Negative charged surface: 110.255  Volume: 129
  Hydrophobic surface: 211.668  Hydrophilic surface: 103.502
 
 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


MMs00005447
ACROSORGANICS-ZINC00156530