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ASINEX-ZINC01069858

 MMsINC code: MMs00228452
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.3473 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: 0.307053  Sterimol/B1: 2.22906  Sterimol/B2: 2.5571  Sterimol/B3: 7.73427
  Sterimol/B4: 9.49984  Sterimol/L: 13.802 
 
 Surface and Volume Properties
  Accessible surface: 621.504  Positive charged surface: 469.955  Negative charged surface: 151.549  Volume: 351.375
  Hydrophobic surface: 497.603  Hydrophilic surface: 123.901
 
 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.