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NCID-ZINC05566347

 MMsINC code: MMs02475427
Type: Neutral
Formula: C14H15NO4
SMILES:   OC1N(C(\C=C\C)C(OC)=O)C(=O)c2c1cccc2
InChI:   InChI=1/C14H15NO4/c1-3-6-11(14(18)19-2)15-12(16)9-7-4-5-8-10(9)13(15)17/h3-8,11-12,16H,1-2H3/b6-3+/t11-,12+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.4025 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.277 g/mol  logS: -2.46041  SlogP: 1.3465  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167979  Sterimol/B1: 2.31302  Sterimol/B2: 3.24636  Sterimol/B3: 4.55625
  Sterimol/B4: 8.15023  Sterimol/L: 13.6087 
 
 Surface and Volume Properties
  Accessible surface: 493.881  Positive charged surface: 329.585  Negative charged surface: 164.295  Volume: 246.875
  Hydrophobic surface: 388.66  Hydrophilic surface: 105.221
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.