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IBS-ZINC03881843

 MMsINC code: MMs01871443
Type: Neutral
Formula: C10H20O
SMILES:   OCCCC(CCC(C)=C)C
InChI:   InChI=1/C10H20O/c1-9(2)6-7-10(3)5-4-8-11/h10-11H,1,4-8H2,2-3H3/t10-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.3504 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.269 g/mol  logS: -2.9861  SlogP: 2.7513  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0849717  Sterimol/B1: 1.969  Sterimol/B2: 2.79031  Sterimol/B3: 3.76605
  Sterimol/B4: 5.2466  Sterimol/L: 13.9204 
 
 Surface and Volume Properties
  Accessible surface: 413.426  Positive charged surface: 303.357  Negative charged surface: 110.069  Volume: 191
  Hydrophobic surface: 305.707  Hydrophilic surface: 107.719
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.