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IBS-ZINC05268303

 MMsINC code: MMs01935929
Type: Neutral
Formula: C21H21ClN2O4
SMILES:   Clc1cc2c(OC(=O)C=C2CCC)cc1OC(C(=O)NCc1ncccc1)C
InChI:   InChI=1/C21H21ClN2O4/c1-3-6-14-9-20(25)28-18-11-19(17(22)10-16(14)18)27-13(2)21(26)24-12-15-7-4-5-8-23-15/h4-5,7-11,13H,3,6,12H2,1-2H3,(H,24,26)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=101.472 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.862 g/mol  logS: -6.07897  SlogP: 4.1876  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0377407  Sterimol/B1: 3.872  Sterimol/B2: 3.88291  Sterimol/B3: 4.28674
  Sterimol/B4: 7.12433  Sterimol/L: 20.7086 
 
 Surface and Volume Properties
  Accessible surface: 681.099  Positive charged surface: 397.356  Negative charged surface: 283.743  Volume: 368.875
  Hydrophobic surface: 511.936  Hydrophilic surface: 169.163
 
 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.