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ASINEX-ZINC04885139

 MMsINC code: MMs00393916
Type: Neutral
Formula: C20H26N2O7
SMILES:   O(C)c1ccc(OC)cc1C1NC(C2C1C(=O)N(CC)C2=O)(C(OCC)=O)CO
InChI:   InChI=1/C20H26N2O7/c1-5-22-17(24)14-15(18(22)25)20(10-23,19(26)29-6-2)21-16(14)12-9-11(27-3)7-8-13(12)28-4/h7-9,14-16,21,23H,5-6,10H2,1-4H3/t14-,15+,16+,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.28 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.435 g/mol  logS: -2.35072  SlogP: 0.3589  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.250059  Sterimol/B1: 2.57195  Sterimol/B2: 3.02983  Sterimol/B3: 6.53984
  Sterimol/B4: 11.1345  Sterimol/L: 14.1531 
 
 Surface and Volume Properties
  Accessible surface: 668.162  Positive charged surface: 502.258  Negative charged surface: 165.904  Volume: 374.125
  Hydrophobic surface: 489.005  Hydrophilic surface: 179.157
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.