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ASINEX-ZINC04487134

 MMsINC code: MMs00340711
Type: Neutral
Formula: C20H24N2O6
SMILES:   O1CCCC1CNC(=O)C=1C(=O)N(c2c(cc(OC)c(OC)c2)C=1O)CC=C
InChI:   InChI=1/C20H24N2O6/c1-4-7-22-14-10-16(27-3)15(26-2)9-13(14)18(23)17(20(22)25)19(24)21-11-12-6-5-8-28-12/h4,9-10,12,23H,1,5-8,11H2,2-3H3,(H,21,24)/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.643 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.42 g/mol  logS: -3.25745  SlogP: 1.8007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0660408  Sterimol/B1: 2.35734  Sterimol/B2: 3.77539  Sterimol/B3: 4.37224
  Sterimol/B4: 11.1945  Sterimol/L: 18.2296 
 
 Surface and Volume Properties
  Accessible surface: 671.07  Positive charged surface: 498.376  Negative charged surface: 172.694  Volume: 362.75
  Hydrophobic surface: 490.785  Hydrophilic surface: 180.285
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.