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NCID-ZINC05493148

 MMsINC code: MMs02466585
Type: Neutral
Formula: C17H23ClO6
SMILES:   ClCC(OCC12C(OC3C4(OC4)C1(C)C(O)C3O)C=C(CC2)C)=O
InChI:   InChI=1/C17H23ClO6/c1-9-3-4-16(7-22-11(19)6-18)10(5-9)24-14-12(20)13(21)15(16,2)17(14)8-23-17/h5,10,12-14,20-21H,3-4,6-8H2,1-2H3/t10-,12+,13-,14-,15-,16-,17-/m1/s1

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Potential Energy
Epot(MMFF94)=142.276 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.818 g/mol  logS: -2.7019  SlogP: 0.773  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.303992  Sterimol/B1: 2.21197  Sterimol/B2: 3.45504  Sterimol/B3: 4.37894
  Sterimol/B4: 10.0242  Sterimol/L: 11.9616 
 
 Surface and Volume Properties
  Accessible surface: 532.066  Positive charged surface: 313.192  Negative charged surface: 218.874  Volume: 314
  Hydrophobic surface: 308.33  Hydrophilic surface: 223.736
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: no related molecules available.