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PUBCHEM-ZINC05964181

 MMsINC code: MMs03464546
Type: Neutral
Formula: C20H34O2
SMILES:   OC(=O)CC(\C=C\CC(CCC=1C(CCCC=1C)(C)C)C)C
InChI:   InChI=1/C20H34O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,9,15-16H,7-8,10-14H2,1-5H3,(H,21,22)/b9-6+/t15-,16-/m0/s1

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Potential Energy
Epot(MMFF94)=65.1438 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.49 g/mol  logS: -6.38083  SlogP: 5.9864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0579049  Sterimol/B1: 2.09223  Sterimol/B2: 3.16985  Sterimol/B3: 4.28965
  Sterimol/B4: 7.15653  Sterimol/L: 18.3672 
 
 Surface and Volume Properties
  Accessible surface: 612.575  Positive charged surface: 434.082  Negative charged surface: 178.493  Volume: 344.625
  Hydrophobic surface: 440.928  Hydrophilic surface: 171.647
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03464547
PUBCHEM-ZINC05964181