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NCID-ZINC01691695

 MMsINC code: MMs02323708
Type: Neutral
Formula: C8H14O4
SMILES:   OC(=O)CCC(CCC(O)=O)C
InChI:   InChI=1/C8H14O4/c1-6(2-4-7(9)10)3-5-8(11)12/h6H,2-5H2,1H3,(H,9,10)(H,11,12)

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Potential Energy
Epot(MMFF94)=2.42065 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: 0.061309  Sterimol/B1: 2.05315  Sterimol/B2: 2.55921  Sterimol/B3: 3.42847
  Sterimol/B4: 4.96925  Sterimol/L: 14.0177 
 
 Surface and Volume Properties
  Accessible surface: 378.239  Positive charged surface: 248.138  Negative charged surface: 130.101  Volume: 168.25
  Hydrophobic surface: 164.615  Hydrophilic surface: 213.624
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02323709
NCID-ZINC01691695