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NCID-ZINC01707287

 MMsINC code: MMs02335528
Type: Neutral
Formula: C7H12O3
SMILES:   O1C(C(C)C)(C)C1C(O)=O
InChI:   InChI=1/C7H12O3/c1-4(2)7(3)5(10-7)6(8)9/h4-5H,1-3H3,(H,8,9)/t5-,7-/m1/s1

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Potential Energy
Epot(MMFF94)=19.1913 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.17 g/mol  logS: -0.93582  SlogP: 0.8845  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.223271  Sterimol/B1: 3.06118  Sterimol/B2: 3.14157  Sterimol/B3: 3.5658
  Sterimol/B4: 4.40601  Sterimol/L: 10.0697 
 
 Surface and Volume Properties
  Accessible surface: 322.909  Positive charged surface: 198.878  Negative charged surface: 124.032  Volume: 143.625
  Hydrophobic surface: 174.109  Hydrophilic surface: 148.8
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02335529
NCID-ZINC01707287