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OTAVA-ZINC05034780

 MMsINC code: MMs02588877
Type: Neutral
Formula: C21H15ClN2O2
SMILES:   Clc1cc(NC(=O)c2cc3c(noc3-c3ccccc3)cc2)c(cc1)C
InChI:   InChI=1/C21H15ClN2O2/c1-13-7-9-16(22)12-19(13)23-21(25)15-8-10-18-17(11-15)20(26-24-18)14-5-3-2-4-6-14/h2-12H,1H3,(H,23,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.089 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.816 g/mol  logS: -7.13784  SlogP: 5.70892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.032722  Sterimol/B1: 2.74358  Sterimol/B2: 4.13687  Sterimol/B3: 4.38528
  Sterimol/B4: 7.61752  Sterimol/L: 17.0019 
 
 Surface and Volume Properties
  Accessible surface: 606.19  Positive charged surface: 277.937  Negative charged surface: 323.124  Volume: 333.875
  Hydrophobic surface: 539.572  Hydrophilic surface: 66.618
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.