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PUBCHEM-ZINC05510120

 MMsINC code: MMs03291690
Type: Neutral
Formula: C10H20O2
SMILES:   O1CC(O)CC1(CCC)CCC
InChI:   InChI=1/C10H20O2/c1-3-5-10(6-4-2)7-9(11)8-12-10/h9,11H,3-8H2,1-2H3/t9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.49 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.268 g/mol  logS: -1.96965  SlogP: 2.1066  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173278  Sterimol/B1: 2.14229  Sterimol/B2: 3.15668  Sterimol/B3: 3.54931
  Sterimol/B4: 7.30358  Sterimol/L: 10.8787 
 
 Surface and Volume Properties
  Accessible surface: 397.186  Positive charged surface: 315.644  Negative charged surface: 81.5412  Volume: 193.625
  Hydrophobic surface: 303.888  Hydrophilic surface: 93.298
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.