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PUBCHEM-ZINC02002627

 MMsINC code: MMs02844428
Type: Neutral
Formula: C8H16O3
SMILES:   O(CCCC(O)=O)CCCC
InChI:   InChI=1/C8H16O3/c1-2-3-6-11-7-4-5-8(9)10/h2-7H2,1H3,(H,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-0.441626 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.213 g/mol  logS: -0.85691  SlogP: 1.6679  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0305984  Sterimol/B1: 2.37552  Sterimol/B2: 2.37598  Sterimol/B3: 2.89028
  Sterimol/B4: 3.17022  Sterimol/L: 15.4825 
 
 Surface and Volume Properties
  Accessible surface: 405.365  Positive charged surface: 308.432  Negative charged surface: 96.9333  Volume: 169.375
  Hydrophobic surface: 278.941  Hydrophilic surface: 126.424
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02844429
PUBCHEM-ZINC02002627