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PUBCHEM-ZINC05766288

 MMsINC code: MMs03379510
Type: Neutral
Formula: C21H32O
SMILES:   O(C\C=C(\C=C/C=C(\C=C\C=1C(CCCC=1C)(C)C)/C)/C)C
InChI:   InChI=1/C21H32O/c1-17(9-7-10-18(2)14-16-22-6)12-13-20-19(3)11-8-15-21(20,4)5/h7,9-10,12-14H,8,11,15-16H2,1-6H3/b10-7-,13-12+,17-9+,18-14-

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Potential Energy
Epot(MMFF94)=95.8848 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.486 g/mol  logS: -7.74423  SlogP: 6.1644  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149615  Sterimol/B1: 2.58013  Sterimol/B2: 3.46532  Sterimol/B3: 5.23575
  Sterimol/B4: 7.62874  Sterimol/L: 15.5463 
 
 Surface and Volume Properties
  Accessible surface: 624.576  Positive charged surface: 466.638  Negative charged surface: 157.938  Volume: 350.75
  Hydrophobic surface: 563.456  Hydrophilic surface: 61.12
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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: no related molecules available.