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NCID-ZINC04742442

 MMsINC code: MMs02399069
Type: Neutral
Formula: C10H13NO
SMILES:   O\N=C(\C)/c1ccc(cc1)CC
InChI:   InChI=1/C10H13NO/c1-3-9-4-6-10(7-5-9)8(2)11-12/h4-7,12H,3H2,1-2H3/b11-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.7594 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 163.22 g/mol  logS: -2.50151  SlogP: 2.44717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0465934  Sterimol/B1: 2.04154  Sterimol/B2: 3.42352  Sterimol/B3: 3.60541
  Sterimol/B4: 3.6694  Sterimol/L: 12.7662 
 
 Surface and Volume Properties
  Accessible surface: 380.647  Positive charged surface: 239.455  Negative charged surface: 141.191  Volume: 176.625
  Hydrophobic surface: 281.591  Hydrophilic surface: 99.056
 
 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.