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IBS-ZINC05243716

 MMsINC code: MMs01933385
Type: Neutral
Formula: C20H19ClN2O4
SMILES:   Clc1cc2c(OC(=O)C=C2CC)cc1OC(C(=O)NCc1ncccc1)C
InChI:   InChI=1/C20H19ClN2O4/c1-3-13-8-19(24)27-17-10-18(16(21)9-15(13)17)26-12(2)20(25)23-11-14-6-4-5-7-22-14/h4-10,12H,3,11H2,1-2H3,(H,23,25)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=101.635 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.835 g/mol  logS: -5.56375  SlogP: 3.7975  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0434978  Sterimol/B1: 3.49768  Sterimol/B2: 4.24697  Sterimol/B3: 4.91227
  Sterimol/B4: 6.43757  Sterimol/L: 19.5427 
 
 Surface and Volume Properties
  Accessible surface: 661.998  Positive charged surface: 375.442  Negative charged surface: 286.556  Volume: 352.125
  Hydrophobic surface: 490.409  Hydrophilic surface: 171.589
 
 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.