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ASINEX-ZINC00706396

 MMsINC code: MMs00149635
Type: Neutral
Formula: C18H21ClN2O6
SMILES:   Clc1cc(cc(OC)c1O)C1NC(=O)NC(C)=C1C(OCC1OCCC1)=O
InChI:   InChI=1/C18H21ClN2O6/c1-9-14(17(23)27-8-11-4-3-5-26-11)15(21-18(24)20-9)10-6-12(19)16(22)13(7-10)25-2/h6-7,11,15,22H,3-5,8H2,1-2H3,(H2,20,21,24)/t11-,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.6702 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.827 g/mol  logS: -3.6353  SlogP: 2.4998  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.226203  Sterimol/B1: 2.25885  Sterimol/B2: 3.87155  Sterimol/B3: 6.40691
  Sterimol/B4: 10.2952  Sterimol/L: 14.3275 
 
 Surface and Volume Properties
  Accessible surface: 622.805  Positive charged surface: 399.931  Negative charged surface: 222.875  Volume: 344.625
  Hydrophobic surface: 443.592  Hydrophilic surface: 179.213
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.