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ACROSORGANICS-ZINC00330918

 MMsINC code: MMs00006682
Type: Neutral
Formula: C6H7NO
SMILES:   O(C)c1ccncc1
InChI:   InChI=1/C6H7NO/c1-8-6-2-4-7-5-3-6/h2-5H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.8303 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 109.128 g/mol  logS: -0.17712  SlogP: 1.0902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0270416  Sterimol/B1: 2.37427  Sterimol/B2: 2.37485  Sterimol/B3: 3.5586
  Sterimol/B4: 4.28513  Sterimol/L: 9.53929 
 
 Surface and Volume Properties
  Accessible surface: 283.187  Positive charged surface: 222.296  Negative charged surface: 60.8919  Volume: 111.375
  Hydrophobic surface: 255.865  Hydrophilic surface: 27.322
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.