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PUBCHEM-ZINC05765472

 MMsINC code: MMs03379034
Type: Neutral
Formula: C10H18O3
SMILES:   OC1(CCC(C(O)=O)(C)C1(C)C)C
InChI:   InChI=1/C10H18O3/c1-8(2)9(3,7(11)12)5-6-10(8,4)13/h13H,5-6H2,1-4H3,(H,11,12)/t9-,10+/m1/s1

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Potential Energy
Epot(MMFF94)=74.1475 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.251 g/mol  logS: -0.82699  SlogP: 1.6483  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.639574  Sterimol/B1: 2.28294  Sterimol/B2: 3.50494  Sterimol/B3: 4.8513
  Sterimol/B4: 5.57257  Sterimol/L: 9.17611 
 
 Surface and Volume Properties
  Accessible surface: 353.994  Positive charged surface: 239.675  Negative charged surface: 114.32  Volume: 187.125
  Hydrophobic surface: 193.657  Hydrophilic surface: 160.337
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03379035
PUBCHEM-ZINC05765472