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NCID-ZINC00014898

 MMsINC code: MMs02212993
Type: Neutral
Formula: C13H11NO2
SMILES:   O=C(C(=Cc1ccc(cc1)C#N)C(=O)C)C
InChI:   InChI=1/C13H11NO2/c1-9(15)13(10(2)16)7-11-3-5-12(8-14)6-4-11/h3-7H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.2153 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.236 g/mol  logS: -2.9022  SlogP: 2.11968  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0391945  Sterimol/B1: 2.65875  Sterimol/B2: 3.40152  Sterimol/B3: 3.89148
  Sterimol/B4: 4.5674  Sterimol/L: 14.2305 
 
 Surface and Volume Properties
  Accessible surface: 420.234  Positive charged surface: 205.592  Negative charged surface: 214.642  Volume: 210.625
  Hydrophobic surface: 273.442  Hydrophilic surface: 146.792
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.