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PUBCHEM-ZINC05598956

 MMsINC code: MMs03318932
Type: Neutral
Formula: C8H12O4
SMILES:   OC(=O)/C(=C\C(O)=O)/C(CC)C
InChI:   InChI=1/C8H12O4/c1-3-5(2)6(8(11)12)4-7(9)10/h4-5H,3H2,1-2H3,(H,9,10)(H,11,12)/b6-4+/t5-/m1/s1

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Potential Energy
Epot(MMFF94)=23.4917 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.18 g/mol  logS: -1.65065  SlogP: 1.1281  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.232992  Sterimol/B1: 2.37843  Sterimol/B2: 2.6791  Sterimol/B3: 4.33888
  Sterimol/B4: 6.29498  Sterimol/L: 10.3502 
 
 Surface and Volume Properties
  Accessible surface: 355.045  Positive charged surface: 223.25  Negative charged surface: 131.795  Volume: 161.25
  Hydrophobic surface: 148.167  Hydrophilic surface: 206.878
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs03318933
PUBCHEM-ZINC05598956