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ASINEX-ZINC00729383

 MMsINC code: MMs00156177
Type: Neutral
Formula: C20H25ClN2O6
SMILES:   Clc1cc(cc(OCC)c1O)C1NC(=O)N(C)C(C)=C1C(OCC1OCCC1)=O
InChI:   InChI=1/C20H25ClN2O6/c1-4-27-15-9-12(8-14(21)18(15)24)17-16(11(2)23(3)20(26)22-17)19(25)29-10-13-6-5-7-28-13/h8-9,13,17,24H,4-7,10H2,1-3H3,(H,22,26)/t13-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.3381 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.881 g/mol  logS: -3.85652  SlogP: 3.2321  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159421  Sterimol/B1: 2.34326  Sterimol/B2: 2.41083  Sterimol/B3: 6.2155
  Sterimol/B4: 9.37163  Sterimol/L: 15.1231 
 
 Surface and Volume Properties
  Accessible surface: 643.65  Positive charged surface: 462.537  Negative charged surface: 181.113  Volume: 380.125
  Hydrophobic surface: 486.568  Hydrophilic surface: 157.082
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.