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PUBCHEM-ZINC02010964

 MMsINC code: MMs02849110
Type: Neutral
Formula: C10H20O2
SMILES:   OC(=O)C(CCCC)(CCC)C
InChI:   InChI=1/C10H20O2/c1-4-6-8-10(3,7-5-2)9(11)12/h4-8H2,1-3H3,(H,11,12)/t10-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.6382 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.268 g/mol  logS: -2.77515  SlogP: 3.0676  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13352  Sterimol/B1: 3.18131  Sterimol/B2: 3.36673  Sterimol/B3: 3.50099
  Sterimol/B4: 4.6549  Sterimol/L: 13.4805 
 
 Surface and Volume Properties
  Accessible surface: 404.151  Positive charged surface: 287.726  Negative charged surface: 116.425  Volume: 193.875
  Hydrophobic surface: 273.794  Hydrophilic surface: 130.357
 
 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


MMs02849111
PUBCHEM-ZINC02010964