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OTAVA-ZINC00950531

 MMsINC code: MMs02557661
Type: Neutral
Formula: C25H19ClN2O5
SMILES:   Clc1ccccc1N1C(=O)c2c(ccc(c2)C(OCC(=O)Nc2ccc(cc2)CC)=O)C1=O
InChI:   InChI=1/C25H19ClN2O5/c1-2-15-7-10-17(11-8-15)27-22(29)14-33-25(32)16-9-12-18-19(13-16)24(31)28(23(18)30)21-6-4-3-5-20(21)26/h3-13H,2,14H2,1H3,(H,27,29)

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Potential Energy
Epot(MMFF94)=129.541 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 462.889 g/mol  logS: -7.86018  SlogP: 4.49847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0173542  Sterimol/B1: 2.76842  Sterimol/B2: 2.85112  Sterimol/B3: 5.34252
  Sterimol/B4: 5.80266  Sterimol/L: 25.2719 
 
 Surface and Volume Properties
  Accessible surface: 751.248  Positive charged surface: 390.532  Negative charged surface: 360.716  Volume: 413.25
  Hydrophobic surface: 572.17  Hydrophilic surface: 179.078
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.