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ACROSORGANICS-ZINC01655483

 MMsINC code: MMs00010301
Type: Neutral
Formula: C7H7NO
SMILES:   O=C(C)c1ncccc1
InChI:   InChI=1/C7H7NO/c1-6(9)7-4-2-3-5-8-7/h2-5H,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.7947 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 121.139 g/mol  logS: -0.59193  SlogP: 1.2842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0206501  Sterimol/B1: 2.3749  Sterimol/B2: 2.37521  Sterimol/B3: 3.55717
  Sterimol/B4: 4.17764  Sterimol/L: 10.091 
 
 Surface and Volume Properties
  Accessible surface: 297.864  Positive charged surface: 183.146  Negative charged surface: 114.718  Volume: 124.25
  Hydrophobic surface: 245.574  Hydrophilic surface: 52.29
 
 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.