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NIH-ZINC00248709

MMsINC code: MMs02520769

Type: Neutral
Formula: C18H13NO4
SMILES:   O1CCOc2c1cc1c(NC=C(C(=O)c3ccccc3)C1=O)c2
InChI:   InChI=1/C18H13NO4/c20-17(11-4-2-1-3-5-11)13-10-19-14-9-16-15(22-6-7-23-16)8-12(14)18(13)21/h1-5,8-10H,6-7H2,(H,19,21)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=97.8493 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.305 g/mol  logS: -4.2661  SlogP: 2.8328  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0503799  Sterimol/B1: 2.24328  Sterimol/B2: 2.62291  Sterimol/B3: 4.06442
  Sterimol/B4: 6.28266  Sterimol/L: 16.6319 
 
 Surface and Volume Properties
  Accessible surface: 520.687  Positive charged surface: 314.817  Negative charged surface: 205.87  Volume: 277.75
  Hydrophobic surface: 416.631  Hydrophilic surface: 104.056
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.