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PUBCHEM-ZINC02037885

 MMsINC code: MMs02862245
Type: Neutral
Formula: C10H20O2
SMILES:   OC(=O)C(C(C)C)CCC(C)C
InChI:   InChI=1/C10H20O2/c1-7(2)5-6-9(8(3)4)10(11)12/h7-9H,5-6H2,1-4H3,(H,11,12)/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=25.0817 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.268 g/mol  logS: -3.0886  SlogP: 2.7794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0800638  Sterimol/B1: 2.56182  Sterimol/B2: 2.88558  Sterimol/B3: 2.90222
  Sterimol/B4: 6.15421  Sterimol/L: 12.1728 
 
 Surface and Volume Properties
  Accessible surface: 403.456  Positive charged surface: 288.919  Negative charged surface: 114.537  Volume: 194.75
  Hydrophobic surface: 250.481  Hydrophilic surface: 152.975
 
 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


MMs02862246
PUBCHEM-ZINC02037885