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IBS-ZINC01781210

 MMsINC code: MMs01774468
Type: Neutral
Formula: C29H25ClN2O5
SMILES:   Clc1cc2c(OC(=O)C=C2c2ccccc2)cc1OCC=1N(C)C(=O)NC(C=1OCC)c1ccc
cc1
InChI:   InChI=1/C29H25ClN2O5/c1-3-35-28-23(32(2)29(34)31-27(28)19-12-8-5-9-13-19)17-36-25-16-24-21(14-22(25)30)20(15-26(33)37-24)18-10-6-4-7-11-18/h4-16,27H,3,17H2,1-2H3,(H,31,34)/t27-/m1/s1

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Potential Energy
Epot(MMFF94)=122.923 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 516.981 g/mol  logS: -8.14269  SlogP: 5.62669  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0794334  Sterimol/B1: 1.99202  Sterimol/B2: 2.84044  Sterimol/B3: 7.15253
  Sterimol/B4: 9.18765  Sterimol/L: 20.918 
 
 Surface and Volume Properties
  Accessible surface: 802.664  Positive charged surface: 445.767  Negative charged surface: 356.898  Volume: 477
  Hydrophobic surface: 640.191  Hydrophilic surface: 162.473
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.