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ASINEX-ZINC05002669

 MMsINC code: MMs00432054
Type: Neutral
Formula: C15H9NO3
SMILES:   O=C1c2c(ccc(c2)C(=O)N)C(=O)c2c1cccc2
InChI:   InChI=1/C15H9NO3/c16-15(19)8-5-6-11-12(7-8)14(18)10-4-2-1-3-9(10)13(11)17/h1-7H,(H2,16,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.2682 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.241 g/mol  logS: -4.13712  SlogP: 1.5609  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.76258e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.10354  Sterimol/B3: 4.01898
  Sterimol/B4: 4.7692  Sterimol/L: 14.5612 
 
 Surface and Volume Properties
  Accessible surface: 427.671  Positive charged surface: 217.713  Negative charged surface: 209.958  Volume: 224
  Hydrophobic surface: 258.529  Hydrophilic surface: 169.142
 
 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.