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NCID-ZINC05663245

 MMsINC code: MMs02484164
Type: Neutral
Formula: C19H24O6
SMILES:   O1C/2=CC(=O)C1(CC1OC(O)(C(C)C)C3(C1C(OC3=O)\C=C\2/C)C)C
InChI:   InChI=1/C19H24O6/c1-9(2)19(22)18(5)15-12(23-16(18)21)6-10(3)11-7-14(20)17(4,24-11)8-13(15)25-19/h6-7,9,12-13,15,22H,8H2,1-5H3/b10-6-/t12-,13-,15-,17-,18+,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=255.286 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.395 g/mol  logS: -3.33079  SlogP: 1.8696  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.290358  Sterimol/B1: 2.36553  Sterimol/B2: 3.04679  Sterimol/B3: 5.91581
  Sterimol/B4: 7.82324  Sterimol/L: 12.4667 
 
 Surface and Volume Properties
  Accessible surface: 512.242  Positive charged surface: 319.03  Negative charged surface: 193.211  Volume: 314.625
  Hydrophobic surface: 325.48  Hydrophilic surface: 186.762
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.