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ACROSORGANICS-ZINC00388191

 MMsINC code: MMs00006894
Type: Neutral
Formula: C7H9NO
SMILES:   Oc1ccc(NC)cc1
InChI:   InChI=1/C7H9NO/c1-8-6-2-4-7(9)5-3-6/h2-5,8-9H,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.4247 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 123.155 g/mol  logS: -0.81939  SlogP: 1.4339  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0232531  Sterimol/B1: 2.35673  Sterimol/B2: 2.39172  Sterimol/B3: 3.41586
  Sterimol/B4: 4.27652  Sterimol/L: 10.6405 
 
 Surface and Volume Properties
  Accessible surface: 313.036  Positive charged surface: 217.239  Negative charged surface: 95.7966  Volume: 127.375
  Hydrophobic surface: 237.194  Hydrophilic surface: 75.842
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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.