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NCID-ZINC01530416

 MMsINC code: MMs02218795
Type: Neutral
Formula: C8H16O2
SMILES:   OC(=O)CCCCCCC
InChI:   InChI=1/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-6.23841 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.214 g/mol  logS: -2.37161  SlogP: 2.4315  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0402643  Sterimol/B1: 1.4855  Sterimol/B2: 1.82711  Sterimol/B3: 3.2655
  Sterimol/B4: 4.05288  Sterimol/L: 14.3873 
 
 Surface and Volume Properties
  Accessible surface: 380.815  Positive charged surface: 284.071  Negative charged surface: 96.7444  Volume: 160.25
  Hydrophobic surface: 259.378  Hydrophilic surface: 121.437
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02218796
NCID-ZINC01530416