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OTAVA-ZINC01783360

 MMsINC code: MMs02562537
Type: Neutral
Formula: C27H23ClN2O5
SMILES:   Clc1ccccc1N1C(=O)c2c(ccc(c2)C(OCC(=O)Nc2ccc(cc2)CCCC)=O)C1=O
InChI:   InChI=1/C27H23ClN2O5/c1-2-3-6-17-9-12-19(13-10-17)29-24(31)16-35-27(34)18-11-14-20-21(15-18)26(33)30(25(20)32)23-8-5-4-7-22(23)28/h4-5,7-15H,2-3,6,16H2,1H3,(H,29,31)

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Potential Energy
Epot(MMFF94)=129.515 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 490.943 g/mol  logS: -8.89062  SlogP: 5.27867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0167658  Sterimol/B1: 2.36802  Sterimol/B2: 2.59268  Sterimol/B3: 5.59242
  Sterimol/B4: 6.10494  Sterimol/L: 27.5089 
 
 Surface and Volume Properties
  Accessible surface: 816.782  Positive charged surface: 448.502  Negative charged surface: 368.28  Volume: 450
  Hydrophobic surface: 640.867  Hydrophilic surface: 175.915
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules: no related molecules available.