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PUBCHEM-ZINC06272774

 MMsINC code: MMs03651652
Type: Neutral
Formula: C20H30O2
SMILES:   OC(=O)CC(\C=C\C=C(/C=C/C=1C(CCCC=1C)(C)C)\C)C
InChI:   InChI=1/C20H30O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,16H,7,10,13-14H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8+/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.363 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.458 g/mol  logS: -7.04027  SlogP: 5.6825  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0583415  Sterimol/B1: 2.43149  Sterimol/B2: 3.08944  Sterimol/B3: 4.4037
  Sterimol/B4: 6.62245  Sterimol/L: 18.7242 
 
 Surface and Volume Properties
  Accessible surface: 612.13  Positive charged surface: 416.381  Negative charged surface: 195.749  Volume: 337.75
  Hydrophobic surface: 460.636  Hydrophilic surface: 151.494
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03651653
PUBCHEM-ZINC06272774