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IBS-ZINC00518672

 MMsINC code: MMs01744102
Type: Neutral
Formula: C15H13NO4
SMILES:   O1C=C(C(=O)c2cc(CCC)c(O)cc12)c1nocc1
InChI:   InChI=1/C15H13NO4/c1-2-3-9-6-10-14(7-13(9)17)19-8-11(15(10)18)12-4-5-20-16-12/h4-8,17H,2-3H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.1394 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.272 g/mol  logS: -3.88751  SlogP: 2.94887  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0238967  Sterimol/B1: 2.43912  Sterimol/B2: 2.5818  Sterimol/B3: 3.18834
  Sterimol/B4: 6.10931  Sterimol/L: 16.3691 
 
 Surface and Volume Properties
  Accessible surface: 485.954  Positive charged surface: 257.011  Negative charged surface: 228.943  Volume: 248
  Hydrophobic surface: 361.462  Hydrophilic surface: 124.492
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.