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PUBCHEM-ZINC05763686

 MMsINC code: MMs03377048
Type: Neutral
Formula: C20H26O6
SMILES:   O1CC(=CC1=O)C(O)CC1(C2CC(O)C=C3C2(CCC1C)COC3=O)C
InChI:   InChI=1/C20H26O6/c1-11-3-4-20-10-26-18(24)14(20)6-13(21)7-16(20)19(11,2)8-15(22)12-5-17(23)25-9-12/h5-6,11,13,15-16,21-22H,3-4,7-10H2,1-2H3/t11-,13-,15+,16-,19+,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.972 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.422 g/mol  logS: -4.07787  SlogP: 1.5072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.338662  Sterimol/B1: 2.18123  Sterimol/B2: 3.79665  Sterimol/B3: 5.47521
  Sterimol/B4: 8.68488  Sterimol/L: 12.8608 
 
 Surface and Volume Properties
  Accessible surface: 531.994  Positive charged surface: 325.665  Negative charged surface: 206.328  Volume: 332.5
  Hydrophobic surface: 258.414  Hydrophilic surface: 273.58
 
 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.