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IBS-ZINC05344971

 MMsINC code: MMs01940942
Type: Neutral
Formula: C22H23ClN2O4
SMILES:   Clc1cc2c(OC(=O)C=C2CCCC)cc1OC(C(=O)NCc1ncccc1)C
InChI:   InChI=1/C22H23ClN2O4/c1-3-4-7-15-10-21(26)29-19-12-20(18(23)11-17(15)19)28-14(2)22(27)25-13-16-8-5-6-9-24-16/h5-6,8-12,14H,3-4,7,13H2,1-2H3,(H,25,27)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=101.325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.889 g/mol  logS: -6.59419  SlogP: 4.5777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0520788  Sterimol/B1: 2.85345  Sterimol/B2: 3.27965  Sterimol/B3: 5.80836
  Sterimol/B4: 8.08586  Sterimol/L: 21.0184 
 
 Surface and Volume Properties
  Accessible surface: 709.964  Positive charged surface: 422.445  Negative charged surface: 287.519  Volume: 386.875
  Hydrophobic surface: 539.933  Hydrophilic surface: 170.031
 
 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: 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.