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ASINEX-ZINC00034247

 MMsINC code: MMs00060870
Type: Neutral
Formula: C16H11NO3
SMILES:   o1nc2c3c(C(=O)c4c(-c13)cccc4)c(OCC)cc2
InChI:   InChI=1/C16H11NO3/c1-2-19-12-8-7-11-13-14(12)15(18)9-5-3-4-6-10(9)16(13)20-17-11/h3-8H,2H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.535 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.268 g/mol  logS: -5.07799  SlogP: 3.4379  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00944775  Sterimol/B1: 2.37703  Sterimol/B2: 2.37845  Sterimol/B3: 2.56514
  Sterimol/B4: 7.43762  Sterimol/L: 14.4515 
 
 Surface and Volume Properties
  Accessible surface: 464.15  Positive charged surface: 264.521  Negative charged surface: 194.093  Volume: 242.125
  Hydrophobic surface: 365.38  Hydrophilic surface: 98.77
 
 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.