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NCID-ZINC01716481

 MMsINC code: MMs02342085
Type: Neutral
Formula: C7H10O4
SMILES:   O1C(=O)C(CC1(C)C)C(O)=O
InChI:   InChI=1/C7H10O4/c1-7(2)3-4(5(8)9)6(10)11-7/h4H,3H2,1-2H3,(H,8,9)/t4-/m0/s1

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Potential Energy
Epot(MMFF94)=7.42124 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.153 g/mol  logS: -0.75606  SlogP: 0.4127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.190478  Sterimol/B1: 2.26213  Sterimol/B2: 2.86449  Sterimol/B3: 3.84855
  Sterimol/B4: 4.67261  Sterimol/L: 9.97145 
 
 Surface and Volume Properties
  Accessible surface: 327.437  Positive charged surface: 193.32  Negative charged surface: 134.117  Volume: 141
  Hydrophobic surface: 140.711  Hydrophilic surface: 186.726
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02342086
NCID-ZINC01716481