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PUBCHEM-ZINC05757745

 MMsINC code: MMs03372766
Type: Neutral
Formula: C15H22O4
SMILES:   O1C23OC4C1(CO)C(CC4O)(C)C2(CCC(=C3)C)C
InChI:   InChI=1/C15H22O4/c1-9-4-5-12(2)13(3)7-10(17)11-14(13,8-16)19-15(12,6-9)18-11/h6,10-11,16-17H,4-5,7-8H2,1-3H3/t10-,11-,12+,13+,14-,15-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=551.273 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.337 g/mol  logS: -2.11339  SlogP: 1.3601  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.228741  Sterimol/B1: 2.73519  Sterimol/B2: 4.15273  Sterimol/B3: 4.66268
  Sterimol/B4: 5.36224  Sterimol/L: 11.5138 
 
 Surface and Volume Properties
  Accessible surface: 438.78  Positive charged surface: 311.397  Negative charged surface: 127.382  Volume: 246.375
  Hydrophobic surface: 287.168  Hydrophilic surface: 151.612
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.