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PUBCHEM-ZINC02036447

 MMsINC code: MMs02861301
Type: Neutral
Formula: C8H16O3
SMILES:   O(C(=O)CO)CC(CCC)C
InChI:   InChI=1/C8H16O3/c1-3-4-7(2)6-11-8(10)5-9/h7,9H,3-6H2,1-2H3/t7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.4229 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.213 g/mol  logS: -1.55736  SlogP: 0.9581  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0530764  Sterimol/B1: 2.70352  Sterimol/B2: 2.95029  Sterimol/B3: 3.05645
  Sterimol/B4: 4.2007  Sterimol/L: 14.2818 
 
 Surface and Volume Properties
  Accessible surface: 396.856  Positive charged surface: 295.952  Negative charged surface: 100.904  Volume: 170.125
  Hydrophobic surface: 258.571  Hydrophilic surface: 138.285
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.