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NCID-ZINC01574403

 MMsINC code: MMs02233590
Type: Neutral
Formula: C6H7NO
SMILES:   O=Cc1[nH]c(cc1)C
InChI:   InChI=1/C6H7NO/c1-5-2-3-6(4-8)7-5/h2-4,7H,1H3

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Potential Energy
Epot(MMFF94)=11.3852 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 109.128 g/mol  logS: -0.30052  SlogP: 1.13562  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0253643  Sterimol/B1: 2.09991  Sterimol/B2: 2.51223  Sterimol/B3: 2.77381
  Sterimol/B4: 4.05948  Sterimol/L: 9.75025 
 
 Surface and Volume Properties
  Accessible surface: 286.734  Positive charged surface: 172.64  Negative charged surface: 114.095  Volume: 110.75
  Hydrophobic surface: 184.37  Hydrophilic surface: 102.364
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.