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PUBCHEM-ZINC06905412

 MMsINC code: MMs03896100
Type: Neutral
Formula: C20H27NO6
SMILES:   O1C2C(OC(OC2)(C)C)C(O)C(NC(=O)C)C1Oc1ccccc1CC=C
InChI:   InChI=1/C20H27NO6/c1-5-8-13-9-6-7-10-14(13)25-19-16(21-12(2)22)17(23)18-15(26-19)11-24-20(3,4)27-18/h5-7,9-10,15-19,23H,1,8,11H2,2-4H3,(H,21,22)/t15-,16-,17+,18+,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.439 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.437 g/mol  logS: -3.88752  SlogP: 1.53587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.283829  Sterimol/B1: 2.19654  Sterimol/B2: 4.71236  Sterimol/B3: 5.73097
  Sterimol/B4: 9.79913  Sterimol/L: 13.9488 
 
 Surface and Volume Properties
  Accessible surface: 626.17  Positive charged surface: 410.314  Negative charged surface: 215.855  Volume: 363.125
  Hydrophobic surface: 467.679  Hydrophilic surface: 158.491
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.