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NCID-ZINC05663804

 MMsINC code: MMs02484631
Type: Neutral
Formula: C15H20O6
SMILES:   O1CC12C1OC3C=C(CCC3(C(O)=O)C2(C)C(O)C1O)C
InChI:   InChI=1/C15H20O6/c1-7-3-4-14(12(18)19)8(5-7)21-11-9(16)10(17)13(14,2)15(11)6-20-15/h5,8-11,16-17H,3-4,6H2,1-2H3,(H,18,19)/t8-,9+,10-,11+,13+,14+,15+/m1/s1

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Potential Energy
Epot(MMFF94)=146.203 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.319 g/mol  logS: -1.20444  SlogP: 0.0756  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.322688  Sterimol/B1: 3.72878  Sterimol/B2: 4.006  Sterimol/B3: 4.15156
  Sterimol/B4: 5.48974  Sterimol/L: 11.7659 
 
 Surface and Volume Properties
  Accessible surface: 435.487  Positive charged surface: 301.008  Negative charged surface: 134.478  Volume: 259.5
  Hydrophobic surface: 271.421  Hydrophilic surface: 164.066
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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


MMs02484632
NCID-ZINC05663804