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NCID-ZINC01693083

MMsINC code: MMs02324683

Type: Neutral
Formula: C17H9NO4
SMILES:   O1c2cc(N3C(=O)C=CC3=O)ccc2-c2c(cccc2)C1=O
InChI:   InChI=1/C17H9NO4/c19-15-7-8-16(20)18(15)10-5-6-12-11-3-1-2-4-13(11)17(21)22-14(12)9-10/h1-9H

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=83.1729 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.262 g/mol  logS: -5.82963  SlogP: 2.3156  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00331521  Sterimol/B1: 2.13439  Sterimol/B2: 2.60051  Sterimol/B3: 2.62859
  Sterimol/B4: 6.32215  Sterimol/L: 15.5709 
 
 Surface and Volume Properties
  Accessible surface: 474.204  Positive charged surface: 210.554  Negative charged surface: 252.958  Volume: 253.875
  Hydrophobic surface: 336.327  Hydrophilic surface: 137.877
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.