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NCID-ZINC05125233

 MMsINC code: MMs02444343
Type: Neutral
Formula: C13H15NO
SMILES:   O\N=C/1\CCCC\C\1=C/c1ccccc1
InChI:   InChI=1/C13H15NO/c15-14-13-9-5-4-8-12(13)10-11-6-2-1-3-7-11/h1-3,6-7,10,15H,4-5,8-9H2/b12-10+,14-13-

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Potential Energy
Epot(MMFF94)=70.9534 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.269 g/mol  logS: -2.65009  SlogP: 3.4742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128527  Sterimol/B1: 3.11831  Sterimol/B2: 3.36631  Sterimol/B3: 3.72379
  Sterimol/B4: 5.63112  Sterimol/L: 12.3249 
 
 Surface and Volume Properties
  Accessible surface: 426.373  Positive charged surface: 273.885  Negative charged surface: 152.488  Volume: 210
  Hydrophobic surface: 351.047  Hydrophilic surface: 75.326
 
 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.