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PUBCHEM-ZINC05351884

 MMsINC code: MMs03245770
Type: Neutral
Formula: C10H20O2
SMILES:   OC(=O)CC(CC(C)(C)C)(C)C
InChI:   InChI=1/C10H20O2/c1-9(2,3)7-10(4,5)6-8(11)12/h6-7H2,1-5H3,(H,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.431 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.268 g/mol  logS: -3.40205  SlogP: 2.9235  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.241703  Sterimol/B1: 2.28309  Sterimol/B2: 2.50148  Sterimol/B3: 4.14686
  Sterimol/B4: 5.00578  Sterimol/L: 11.8354 
 
 Surface and Volume Properties
  Accessible surface: 364.931  Positive charged surface: 246.152  Negative charged surface: 118.779  Volume: 186.75
  Hydrophobic surface: 210.353  Hydrophilic surface: 154.578
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.