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PUBCHEM-ZINC05837443

 MMsINC code: MMs03408774
Type: Neutral
Formula: C8H14O3
SMILES:   OC(=O)C(C(=O)CC)CCC
InChI:   InChI=1/C8H14O3/c1-3-5-6(8(10)11)7(9)4-2/h6H,3-5H2,1-2H3,(H,10,11)/t6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.14326 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.197 g/mol  logS: -1.24099  SlogP: 1.4664  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0883588  Sterimol/B1: 2.63172  Sterimol/B2: 2.98022  Sterimol/B3: 3.072
  Sterimol/B4: 5.61659  Sterimol/L: 12.1673 
 
 Surface and Volume Properties
  Accessible surface: 368.812  Positive charged surface: 253.314  Negative charged surface: 115.498  Volume: 161.625
  Hydrophobic surface: 220.896  Hydrophilic surface: 147.916
 
 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


MMs03408775
PUBCHEM-ZINC05837443