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ASINEX-ZINC03659944

MMsINC code: MMs00289587

Type: Neutral
Formula: C21H21NO6
SMILES:   o1c2cc(NC=C(C(OCC)=O)C(OCC)=O)c(OC)cc2c2c1cccc2
InChI:   InChI=1/C21H21NO6/c1-4-26-20(23)15(21(24)27-5-2)12-22-16-11-18-14(10-19(16)25-3)13-8-6-7-9-17(13)28-18/h6-12,22H,4-5H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=91.0256 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.4 g/mol  logS: -6.27665  SlogP: 4.0166  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00883022  Sterimol/B1: 2.57855  Sterimol/B2: 2.99534  Sterimol/B3: 3.99928
  Sterimol/B4: 7.29986  Sterimol/L: 19.0668 
 
 Surface and Volume Properties
  Accessible surface: 667.515  Positive charged surface: 446.175  Negative charged surface: 210.768  Volume: 357.75
  Hydrophobic surface: 539.873  Hydrophilic surface: 127.642
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.