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ASINEX-ZINC00157140

MMsINC code: MMs00083165

Type: Neutral
Formula: C16H13NO3
SMILES:   O1c2c(C=C(c3ccc(N)cc3OC)C1=O)cccc2
InChI:   InChI=1/C16H13NO3/c1-19-15-9-11(17)6-7-12(15)13-8-10-4-2-3-5-14(10)20-16(13)18/h2-9H,17H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=95.8054 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.284 g/mol  logS: -4.31975  SlogP: 2.737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0932863  Sterimol/B1: 2.42868  Sterimol/B2: 3.51355  Sterimol/B3: 4.42191
  Sterimol/B4: 7.3513  Sterimol/L: 15.0233 
 
 Surface and Volume Properties
  Accessible surface: 492.368  Positive charged surface: 316.468  Negative charged surface: 175.9  Volume: 253.125
  Hydrophobic surface: 375.463  Hydrophilic surface: 116.905
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.