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ASINEX-ZINC00832328

 MMsINC code: MMs00185788
Type: Neutral
Formula: C20H26N2O5
SMILES:   O(C)c1cc(ccc1O)C1NC(=O)NC(C)=C1C(OC1CCCCCC1)=O
InChI:   InChI=1/C20H26N2O5/c1-12-17(19(24)27-14-7-5-3-4-6-8-14)18(22-20(25)21-12)13-9-10-15(23)16(11-13)26-2/h9-11,14,18,23H,3-8H2,1-2H3,(H2,21,22,25)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.8778 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.437 g/mol  logS: -4.19235  SlogP: 3.3902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.193866  Sterimol/B1: 2.37325  Sterimol/B2: 3.03627  Sterimol/B3: 5.19492
  Sterimol/B4: 10.0108  Sterimol/L: 14.4375 
 
 Surface and Volume Properties
  Accessible surface: 605.323  Positive charged surface: 441.317  Negative charged surface: 164.006  Volume: 352.25
  Hydrophobic surface: 438.1  Hydrophilic surface: 167.223
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.