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PUBCHEM-ZINC04617893

 MMsINC code: MMs03142328
Type: Neutral
Formula: C19H18ClN3O4
SMILES:   Clc1cc(-c2n[nH]c(C(=O)NCC)c2-c2ccc(OC)cc2)c(O)cc1O
InChI:   InChI=1/C19H18ClN3O4/c1-3-21-19(26)18-16(10-4-6-11(27-2)7-5-10)17(22-23-18)12-8-13(20)15(25)9-14(12)24/h4-9,24-25H,3H2,1-2H3,(H,21,26)(H,22,23)

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Potential Energy
Epot(MMFF94)=82.0261 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.823 g/mol  logS: -5.32951  SlogP: 3.5666  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0921853  Sterimol/B1: 3.6672  Sterimol/B2: 4.43843  Sterimol/B3: 4.81409
  Sterimol/B4: 8.0279  Sterimol/L: 16.6607 
 
 Surface and Volume Properties
  Accessible surface: 632.347  Positive charged surface: 407.023  Negative charged surface: 225.324  Volume: 345.125
  Hydrophobic surface: 425.096  Hydrophilic surface: 207.251
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.