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PUBCHEM-ZINC05925368

 MMsINC code: MMs03446115
Type: Neutral
Formula: C17H24O6
SMILES:   O1CC1(C(OC(=O)C(O)C(CC)C)\C=C\C=C\C=C/C(O)=O)C
InChI:   InChI=1/C17H24O6/c1-4-12(2)15(20)16(21)23-13(17(3)11-22-17)9-7-5-6-8-10-14(18)19/h5-10,12-13,15,20H,4,11H2,1-3H3,(H,18,19)/b6-5+,9-7+,10-8-/t12-,13+,15+,17-/m0/s1

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Potential Energy
Epot(MMFF94)=77.3522 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.373 g/mol  logS: -3.80103  SlogP: 1.8473  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0850194  Sterimol/B1: 2.33318  Sterimol/B2: 3.02169  Sterimol/B3: 5.60013
  Sterimol/B4: 6.62208  Sterimol/L: 18.2951 
 
 Surface and Volume Properties
  Accessible surface: 603.764  Positive charged surface: 345.762  Negative charged surface: 258.002  Volume: 319
  Hydrophobic surface: 384.217  Hydrophilic surface: 219.547
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03446116
PUBCHEM-ZINC05925368