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ASINEX-ZINC00793123

 MMsINC code: MMs00165684
Type: Neutral
Formula: C20H16ClNO6
SMILES:   Clc1cc2c(OC(=O)C=C2CC)cc1OCC(=O)Nc1cc2OCOc2cc1
InChI:   InChI=1/C20H16ClNO6/c1-2-11-5-20(24)28-16-8-17(14(21)7-13(11)16)25-9-19(23)22-12-3-4-15-18(6-12)27-10-26-15/h3-8H,2,9-10H2,1H3,(H,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.715 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.802 g/mol  logS: -6.35282  SlogP: 3.7986  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0121834  Sterimol/B1: 2.21044  Sterimol/B2: 3.53983  Sterimol/B3: 3.7832
  Sterimol/B4: 6.94419  Sterimol/L: 20.5792 
 
 Surface and Volume Properties
  Accessible surface: 645.467  Positive charged surface: 366.356  Negative charged surface: 279.111  Volume: 344.875
  Hydrophobic surface: 447.994  Hydrophilic surface: 197.473
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.