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CHEMBRIDGE-ZINC04810632

 MMsINC code: MMs00789196
Type: Neutral
Formula: C21H27ClN2O5
SMILES:   Clc1cc(cc(OCC)c1OCC=C)C1NC(=O)NC(CCC)=C1C(OCC)=O
InChI:   InChI=1/C21H27ClN2O5/c1-5-9-15-17(20(25)28-8-4)18(24-21(26)23-15)13-11-14(22)19(29-10-6-2)16(12-13)27-7-3/h6,11-12,18H,2,5,7-10H2,1,3-4H3,(H2,23,24,26)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.2253 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.909 g/mol  logS: -5.22025  SlogP: 4.3702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165939  Sterimol/B1: 4.12639  Sterimol/B2: 5.24364  Sterimol/B3: 5.79763
  Sterimol/B4: 6.07294  Sterimol/L: 18.5325 
 
 Surface and Volume Properties
  Accessible surface: 714.811  Positive charged surface: 439.943  Negative charged surface: 274.868  Volume: 398.25
  Hydrophobic surface: 466.077  Hydrophilic surface: 248.734
 
 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.