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NCID-ZINC01620984

 MMsINC code: MMs02268942
Type: Neutral
Formula: C7H12O4
SMILES:   OC(=O)C(C(CC(O)=O)C)C
InChI:   InChI=1/C7H12O4/c1-4(3-6(8)9)5(2)7(10)11/h4-5H,3H2,1-2H3,(H,8,9)(H,10,11)/t4-,5+/m0/s1

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Potential Energy
Epot(MMFF94)=15.8749 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.169 g/mol  logS: -0.26482  SlogP: 0.8179  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116588  Sterimol/B1: 2.19689  Sterimol/B2: 2.73053  Sterimol/B3: 3.05961
  Sterimol/B4: 5.83677  Sterimol/L: 10.4455 
 
 Surface and Volume Properties
  Accessible surface: 339.791  Positive charged surface: 214.173  Negative charged surface: 125.618  Volume: 149.125
  Hydrophobic surface: 127.287  Hydrophilic surface: 212.504
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs02268943
NCID-ZINC01620984