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NCID-ZINC04769408

 MMsINC code: MMs02402189
Type: Neutral
Formula: C11H13NO2
SMILES:   O(C\C=C/c1ccccc1)C(=O)NC
InChI:   InChI=1/C11H13NO2/c1-12-11(13)14-9-5-8-10-6-3-2-4-7-10/h2-8H,9H2,1H3,(H,12,13)/b8-5-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.6186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.23 g/mol  logS: -2.11365  SlogP: 2.0558  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.084804  Sterimol/B1: 2.79354  Sterimol/B2: 3.27506  Sterimol/B3: 3.64259
  Sterimol/B4: 5.52596  Sterimol/L: 13.3037 
 
 Surface and Volume Properties
  Accessible surface: 421.465  Positive charged surface: 282.556  Negative charged surface: 138.91  Volume: 195.625
  Hydrophobic surface: 330.812  Hydrophilic surface: 90.653
 
 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.