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NCID-ZINC00564642

 MMsINC code: MMs02217398
Type: Neutral
Formula: C14H13NO3
SMILES:   O1C(=O)/C(=C/Nc2ccccc2C)/C(=O)C=C1C
InChI:   InChI=1/C14H13NO3/c1-9-5-3-4-6-12(9)15-8-11-13(16)7-10(2)18-14(11)17/h3-8,15H,1-2H3/b11-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.9981 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.262 g/mol  logS: -3.41127  SlogP: 2.32052  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.015696  Sterimol/B1: 2.08781  Sterimol/B2: 2.69585  Sterimol/B3: 2.98794
  Sterimol/B4: 6.70532  Sterimol/L: 15.0287 
 
 Surface and Volume Properties
  Accessible surface: 464.185  Positive charged surface: 237.999  Negative charged surface: 226.185  Volume: 231.625
  Hydrophobic surface: 369.567  Hydrophilic surface: 94.618
 
 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.