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OTAVA-ZINC05548126

 MMsINC code: MMs02599438
Type: Neutral
Formula: C19H13NO3
SMILES:   Oc1c2c3c(cc1)C(=O)N(C(=O)c3ccc2)c1cc(ccc1)C
InChI:   InChI=1/C19H13NO3/c1-11-4-2-5-12(10-11)20-18(22)14-7-3-6-13-16(21)9-8-15(17(13)14)19(20)23/h2-10,21H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.543 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.317 g/mol  logS: -5.74844  SlogP: 3.65442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.093016  Sterimol/B1: 2.31236  Sterimol/B2: 4.63662  Sterimol/B3: 5.07485
  Sterimol/B4: 6.07809  Sterimol/L: 14.9273 
 
 Surface and Volume Properties
  Accessible surface: 512.404  Positive charged surface: 277.48  Negative charged surface: 224.971  Volume: 280.375
  Hydrophobic surface: 411.124  Hydrophilic surface: 101.28
 
 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.