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PUBCHEM-ZINC04975977

 MMsINC code: MMs03186961
Type: Neutral
Formula: C11H13NO3
SMILES:   O(Cc1ccccc1)C(ON=C(C)C)=O
InChI:   InChI=1/C11H13NO3/c1-9(2)12-15-11(13)14-8-10-6-4-3-5-7-10/h3-7H,8H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.6885 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.229 g/mol  logS: -2.30466  SlogP: 3.002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0656643  Sterimol/B1: 1.969  Sterimol/B2: 3.6143  Sterimol/B3: 3.62422
  Sterimol/B4: 5.46411  Sterimol/L: 15.2396 
 
 Surface and Volume Properties
  Accessible surface: 463.746  Positive charged surface: 277.707  Negative charged surface: 186.04  Volume: 203.125
  Hydrophobic surface: 385.312  Hydrophilic surface: 78.434
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.