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NCID-ZINC01764850

MMsINC code: MMs02369216

Type: Neutral
Formula: C15H11NO4
SMILES:   Oc1c2c([nH]cc2C(=O)c2ccc(O)cc2)c(O)cc1
InChI:   InChI=1/C15H11NO4/c17-9-3-1-8(2-4-9)15(20)10-7-16-14-12(19)6-5-11(18)13(10)14/h1-7,16-19H

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=85.6066 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.256 g/mol  logS: -2.66174  SlogP: 2.5157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0219588  Sterimol/B1: 2.10876  Sterimol/B2: 3.20287  Sterimol/B3: 3.43468
  Sterimol/B4: 5.19048  Sterimol/L: 14.9869 
 
 Surface and Volume Properties
  Accessible surface: 468.224  Positive charged surface: 264.316  Negative charged surface: 198.217  Volume: 239.5
  Hydrophobic surface: 265.879  Hydrophilic surface: 202.345
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.