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PUBCHEM-ZINC03132656

 MMsINC code: MMs02999191
Type: Neutral
Formula: C11H22O
SMILES:   OC(CC(CCC=C(C)C)C)C
InChI:   InChI=1/C11H22O/c1-9(2)6-5-7-10(3)8-11(4)12/h6,10-12H,5,7-8H2,1-4H3/t10-,11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.4507 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.296 g/mol  logS: -3.12849  SlogP: 3.1398  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103148  Sterimol/B1: 1.99036  Sterimol/B2: 3.25239  Sterimol/B3: 3.53341
  Sterimol/B4: 5.20065  Sterimol/L: 14.3516 
 
 Surface and Volume Properties
  Accessible surface: 436.908  Positive charged surface: 319.015  Negative charged surface: 117.893  Volume: 208.25
  Hydrophobic surface: 340.697  Hydrophilic surface: 96.211
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.