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CHEMDIV-ZINC00191169

 MMsINC code: MMs00837375
Type: Neutral
Formula: C6H7NO2
SMILES:   O(C)c1ncccc1O
InChI:   InChI=1/C6H7NO2/c1-9-6-5(8)3-2-4-7-6/h2-4,8H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.9743 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 125.127 g/mol  logS: -0.12643  SlogP: 0.7958  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.031205  Sterimol/B1: 2.32061  Sterimol/B2: 2.42255  Sterimol/B3: 3.99901
  Sterimol/B4: 4.3838  Sterimol/L: 9.73831 
 
 Surface and Volume Properties
  Accessible surface: 302.229  Positive charged surface: 233.965  Negative charged surface: 68.2639  Volume: 119.375
  Hydrophobic surface: 230.195  Hydrophilic surface: 72.034
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.