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CHEMBRIDGE-ZINC04792759

 MMsINC code: MMs00786838
Type: Neutral
Formula: C9H11NO
SMILES:   O\N=C(/C)\c1ccc(cc1)C
InChI:   InChI=1/C9H11NO/c1-7-3-5-9(6-4-7)8(2)10-11/h3-6,11H,1-2H3/b10-8-

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Potential Energy
Epot(MMFF94)=53.6943 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 149.193 g/mol  logS: -1.98629  SlogP: 2.19322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0537966  Sterimol/B1: 2.52191  Sterimol/B2: 2.53225  Sterimol/B3: 3.48491
  Sterimol/B4: 4.41256  Sterimol/L: 10.9303 
 
 Surface and Volume Properties
  Accessible surface: 355.963  Positive charged surface: 218.515  Negative charged surface: 137.448  Volume: 159.125
  Hydrophobic surface: 282.478  Hydrophilic surface: 73.485
 
 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.