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ASINEX-ZINC01069860

 MMsINC code: MMs00228453
Type: Neutral
Formula: C20H23NO6
SMILES:   O1CCCC1CN1C=C(C(OC)=O)C(C(=C1)C(OC)=O)c1cc(O)ccc1
InChI:   InChI=1/C20H23NO6/c1-25-19(23)16-11-21(10-15-7-4-8-27-15)12-17(20(24)26-2)18(16)13-5-3-6-14(22)9-13/h3,5-6,9,11-12,15,18,22H,4,7-8,10H2,1-2H3/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.892 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.405 g/mol  logS: -3.05493  SlogP: 2.0842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.321516  Sterimol/B1: 2.11674  Sterimol/B2: 3.5954  Sterimol/B3: 6.39675
  Sterimol/B4: 9.71592  Sterimol/L: 13.7049 
 
 Surface and Volume Properties
  Accessible surface: 620.076  Positive charged surface: 467.731  Negative charged surface: 152.346  Volume: 352
  Hydrophobic surface: 494.05  Hydrophilic surface: 126.026
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.