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PUBCHEM-ZINC05766301

 MMsINC code: MMs03379517
Type: Neutral
Formula: C20H32O3
SMILES:   OC(\C=C/C=C(\C=C\C=1C(CCCC=1C)(C)C)/C)(C(O)CO)C
InChI:   InChI=1/C20H32O3/c1-15(8-6-13-20(5,23)18(22)14-21)10-11-17-16(2)9-7-12-19(17,3)4/h6,8,10-11,13,18,21-23H,7,9,12,14H2,1-5H3/b11-10+,13-6-,15-8+/t18-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.272 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.473 g/mol  logS: -5.85806  SlogP: 3.6759  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0892366  Sterimol/B1: 2.24784  Sterimol/B2: 3.25567  Sterimol/B3: 5.87417
  Sterimol/B4: 6.4872  Sterimol/L: 16.8538 
 
 Surface and Volume Properties
  Accessible surface: 606.137  Positive charged surface: 424.604  Negative charged surface: 181.533  Volume: 344.75
  Hydrophobic surface: 439.885  Hydrophilic surface: 166.252
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.