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PUBCHEM-ZINC02578948

 MMsINC code: MMs02903859
Type: Neutral
Formula: C8H14O4
SMILES:   OC(=O)C(CCC(O)=O)CCC
InChI:   InChI=1/C8H14O4/c1-2-3-6(8(11)12)4-5-7(9)10/h6H,2-5H2,1H3,(H,9,10)(H,11,12)/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=6.1182 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.196 g/mol  logS: -0.78004  SlogP: 1.3521  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0689129  Sterimol/B1: 2.70678  Sterimol/B2: 2.79662  Sterimol/B3: 3.04573
  Sterimol/B4: 5.17921  Sterimol/L: 13.1145 
 
 Surface and Volume Properties
  Accessible surface: 378.662  Positive charged surface: 262.981  Negative charged surface: 115.681  Volume: 167.75
  Hydrophobic surface: 181.401  Hydrophilic surface: 197.261
 
 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


MMs02903860
PUBCHEM-ZINC02578948