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NCID-ZINC01687978

 MMsINC code: MMs02320601
Type: Neutral
Formula: C8H16O3
SMILES:   O(C(=O)CCCCC)CCO
InChI:   InChI=1/C8H16O3/c1-2-3-4-5-8(10)11-7-6-9/h9H,2-7H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.2109 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.213 g/mol  logS: -1.55096  SlogP: 1.1022  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0346547  Sterimol/B1: 2.64904  Sterimol/B2: 2.64933  Sterimol/B3: 2.67293
  Sterimol/B4: 3.65944  Sterimol/L: 14.5951 
 
 Surface and Volume Properties
  Accessible surface: 404.378  Positive charged surface: 318.132  Negative charged surface: 86.2457  Volume: 171.625
  Hydrophobic surface: 292.541  Hydrophilic surface: 111.837
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.