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PUBCHEM-ZINC05132196

 MMsINC code: MMs03207161
Type: Neutral
Formula: C20H30O2
SMILES:   O1C2(\C=C/C(=C/C=C/C(=C/CO)/C)/C)C(CCCC12C)(C)C
InChI:   InChI=1/C20H30O2/c1-16(8-6-9-17(2)11-15-21)10-14-20-18(3,4)12-7-13-19(20,5)22-20/h6,8-11,14,21H,7,12-13,15H2,1-5H3/b9-6+,14-10-,16-8+,17-11-/t19-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.097 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.458 g/mol  logS: -5.30403  SlogP: 4.7215  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.196364  Sterimol/B1: 3.16345  Sterimol/B2: 3.87036  Sterimol/B3: 5.5207
  Sterimol/B4: 6.48729  Sterimol/L: 13.5432 
 
 Surface and Volume Properties
  Accessible surface: 574.133  Positive charged surface: 391.192  Negative charged surface: 182.941  Volume: 334.25
  Hydrophobic surface: 471.786  Hydrophilic surface: 102.347
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.