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ASINEX-ZINC02140081

MMsINC code: MMs00264207

Type: Neutral
Formula: C14H11NO2
SMILES:   OC(=O)c1cc2c3c(n(c2cc1)C)cccc3
InChI:   InChI=1/C14H11NO2/c1-15-12-5-3-2-4-10(12)11-8-9(14(16)17)6-7-13(11)15/h2-8H,1H3,(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=43.1243 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.247 g/mol  logS: -3.38487  SlogP: 3.3889  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00661369  Sterimol/B1: 2.10497  Sterimol/B2: 2.10518  Sterimol/B3: 2.51277
  Sterimol/B4: 7.47044  Sterimol/L: 13.7066 
 
 Surface and Volume Properties
  Accessible surface: 425.366  Positive charged surface: 240.022  Negative charged surface: 174.224  Volume: 217.375
  Hydrophobic surface: 328.101  Hydrophilic surface: 97.265
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00264208
ASINEX-ZINC02140081