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NCID-ZINC01593456

 MMsINC code: MMs02247814
Type: Neutral
Formula: C25H17Cl2NO3
SMILES:   Clc1cc(Cl)c2c(cccc2)c1OCC(=O)NC1c2c(Oc3c1cccc3)cccc2
InChI:   InChI=1/C25H17Cl2NO3/c26-19-13-20(27)25(16-8-2-1-7-15(16)19)30-14-23(29)28-24-17-9-3-5-11-21(17)31-22-12-6-4-10-18(22)24/h1-13,24H,14H2,(H,28,29)

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Potential Energy
Epot(MMFF94)=108.416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 450.321 g/mol  logS: -9.03904  SlogP: 6.6324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0624749  Sterimol/B1: 2.54416  Sterimol/B2: 4.52432  Sterimol/B3: 4.86003
  Sterimol/B4: 7.57266  Sterimol/L: 17.7208 
 
 Surface and Volume Properties
  Accessible surface: 691.182  Positive charged surface: 314.139  Negative charged surface: 366.829  Volume: 396.5
  Hydrophobic surface: 654.852  Hydrophilic surface: 36.33
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.