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PUBCHEM-ZINC05840954

 MMsINC code: MMs03410752
Type: Neutral
Formula: C9H18O2
SMILES:   OC(=O)C(C(CCC)C)(C)C
InChI:   InChI=1/C9H18O2/c1-5-6-7(2)9(3,4)8(10)11/h7H,5-6H2,1-4H3,(H,10,11)/t7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.9551 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.241 g/mol  logS: -2.25993  SlogP: 2.5334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.185106  Sterimol/B1: 3.2628  Sterimol/B2: 3.30302  Sterimol/B3: 3.40811
  Sterimol/B4: 4.31173  Sterimol/L: 11.8713 
 
 Surface and Volume Properties
  Accessible surface: 363.558  Positive charged surface: 246.086  Negative charged surface: 117.471  Volume: 175.25
  Hydrophobic surface: 212.881  Hydrophilic surface: 150.677
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03410753
PUBCHEM-ZINC05840954