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CHEMDIV-ZINC01436768

 MMsINC code: MMs00865739
Type: Neutral
Formula: C25H17Cl2NO3
SMILES:   Clc1cc(Cl)ccc1N1C(=O)C2C(C3c4c(cccc4)C2(c2c3cccc2)CO)C1=O
InChI:   InChI=1/C25H17Cl2NO3/c26-13-9-10-19(18(27)11-13)28-23(30)21-20-14-5-1-3-7-16(14)25(12-29,22(21)24(28)31)17-8-4-2-6-15(17)20/h1-11,20-22,29H,12H2/t20-,21-,22+,25+/m1/s1

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Potential Energy
Epot(MMFF94)=129.672 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 450.321 g/mol  logS: -6.32335  SlogP: 4.5365  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.239533  Sterimol/B1: 2.84354  Sterimol/B2: 2.92238  Sterimol/B3: 6.46712
  Sterimol/B4: 8.18748  Sterimol/L: 17.0735 
 
 Surface and Volume Properties
  Accessible surface: 614.499  Positive charged surface: 286.559  Negative charged surface: 327.941  Volume: 385.625
  Hydrophobic surface: 533.197  Hydrophilic surface: 81.302
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.