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CHEMBRIDGE-ZINC04839605

 MMsINC code: MMs00797259
Type: Neutral
Formula: C19H23ClN2O5
SMILES:   Clc1cc(cc(OC)c1OC1CCCC1)C1NC(=O)NC(C)=C1C(OC)=O
InChI:   InChI=1/C19H23ClN2O5/c1-10-15(18(23)26-3)16(22-19(24)21-10)11-8-13(20)17(14(9-11)25-2)27-12-6-4-5-7-12/h8-9,12,16H,4-7H2,1-3H3,(H2,21,22,24)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.2566 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.855 g/mol  logS: -4.30853  SlogP: 3.5664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0912064  Sterimol/B1: 2.45358  Sterimol/B2: 4.54429  Sterimol/B3: 5.16953
  Sterimol/B4: 6.60668  Sterimol/L: 16.0988 
 
 Surface and Volume Properties
  Accessible surface: 616.662  Positive charged surface: 435.072  Negative charged surface: 181.59  Volume: 353.625
  Hydrophobic surface: 491.877  Hydrophilic surface: 124.785
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.