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PUBCHEM-ZINC02019242

 MMsINC code: MMs02854903
Type: Neutral
Formula: C8H16O3
SMILES:   OC(CCCCC)CC(O)=O
InChI:   InChI=1/C8H16O3/c1-2-3-4-5-7(9)6-8(10)11/h7,9H,2-6H2,1H3,(H,10,11)/t7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=0.984227 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.213 g/mol  logS: -1.3404  SlogP: 1.4023  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0563855  Sterimol/B1: 2.72274  Sterimol/B2: 2.75294  Sterimol/B3: 3.07886
  Sterimol/B4: 3.40541  Sterimol/L: 14.3677 
 
 Surface and Volume Properties
  Accessible surface: 388.744  Positive charged surface: 284.034  Negative charged surface: 104.71  Volume: 167
  Hydrophobic surface: 233.935  Hydrophilic surface: 154.809
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02854904
PUBCHEM-ZINC02019242