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FRINTON-ZINC02164143

 MMsINC code: MMs01727981
Type: Neutral
Formula: C8H16O2
SMILES:   OC(C(=O)CCC)CCC
InChI:   InChI=1/C8H16O2/c1-3-5-7(9)8(10)6-4-2/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)=12.0187 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.214 g/mol  logS: -1.4879  SlogP: 1.5166  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0757335  Sterimol/B1: 2.45064  Sterimol/B2: 2.60967  Sterimol/B3: 3.35942
  Sterimol/B4: 5.2786  Sterimol/L: 12.6429 
 
 Surface and Volume Properties
  Accessible surface: 373.061  Positive charged surface: 268.495  Negative charged surface: 104.566  Volume: 161.625
  Hydrophobic surface: 255.837  Hydrophilic surface: 117.224
 
 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.