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CHEMBRIDGE-ZINC01122846

 MMsINC code: MMs00665045
Type: Neutral
Formula: C21H21ClN2O4
SMILES:   Clc1ccccc1COc1ccccc1C1NC(=O)NC(C)=C1C(OCC)=O
InChI:   InChI=1/C21H21ClN2O4/c1-3-27-20(25)18-13(2)23-21(26)24-19(18)15-9-5-7-11-17(15)28-12-14-8-4-6-10-16(14)22/h4-11,19H,3,12H2,1-2H3,(H2,23,24,26)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.6232 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.862 g/mol  logS: -5.39734  SlogP: 4.4719  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.389732  Sterimol/B1: 2.23058  Sterimol/B2: 5.49853  Sterimol/B3: 5.66232
  Sterimol/B4: 8.72568  Sterimol/L: 14.5014 
 
 Surface and Volume Properties
  Accessible surface: 625.007  Positive charged surface: 336.613  Negative charged surface: 288.394  Volume: 367.375
  Hydrophobic surface: 490.165  Hydrophilic surface: 134.842
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.