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PUBCHEM-ZINC05763871

 MMsINC code: MMs03377242
Type: Neutral
Formula: C20H30O5
SMILES:   o1cc(cc1)CCC1(O)C2(C(C(CCC2)C(OC)=O)C(O)CC1C)C
InChI:   InChI=1/C20H30O5/c1-13-11-16(21)17-15(18(22)24-3)5-4-8-19(17,2)20(13,23)9-6-14-7-10-25-12-14/h7,10,12-13,15-17,21,23H,4-6,8-9,11H2,1-3H3/t13-,15+,16-,17+,19+,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=168.003 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.455 g/mol  logS: -3.15608  SlogP: 2.93957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.193144  Sterimol/B1: 2.38559  Sterimol/B2: 2.60833  Sterimol/B3: 6.33125
  Sterimol/B4: 7.06929  Sterimol/L: 16.6129 
 
 Surface and Volume Properties
  Accessible surface: 558.292  Positive charged surface: 385.841  Negative charged surface: 172.45  Volume: 340.75
  Hydrophobic surface: 447.654  Hydrophilic surface: 110.638
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.