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IFLAB-ZINC00138753

 MMsINC code: MMs01974978
Type: Neutral
Formula: C16H14N2O5
SMILES:   o1c(ccc1C(OCC)=O)-c1c[nH]nc1-c1ccc(O)cc1O
InChI:   InChI=1/C16H14N2O5/c1-2-22-16(21)14-6-5-13(23-14)11-8-17-18-15(11)10-4-3-9(19)7-12(10)20/h3-8,19-20H,2H2,1H3,(H,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.0789 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.297 g/mol  logS: -4.34789  SlogP: 2.9246  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.194026  Sterimol/B1: 2.46787  Sterimol/B2: 5.14334  Sterimol/B3: 5.83193
  Sterimol/B4: 6.2869  Sterimol/L: 13.3166 
 
 Surface and Volume Properties
  Accessible surface: 566.701  Positive charged surface: 352.699  Negative charged surface: 214.002  Volume: 282
  Hydrophobic surface: 318.526  Hydrophilic surface: 248.175
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.