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NCID-ZINC00393571

 MMsINC code: MMs02214917
Type: Neutral
Formula: C8H18O2
SMILES:   OCC(C(CC)C)(CO)C
InChI:   InChI=1/C8H18O2/c1-4-7(2)8(3,5-9)6-10/h7,9-10H,4-6H2,1-3H3/t7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.7007 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 146.23 g/mol  logS: -1.33643  SlogP: 1.0234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.329871  Sterimol/B1: 2.81176  Sterimol/B2: 3.21826  Sterimol/B3: 4.17619
  Sterimol/B4: 4.39736  Sterimol/L: 9.50886 
 
 Surface and Volume Properties
  Accessible surface: 343.833  Positive charged surface: 265.217  Negative charged surface: 78.6158  Volume: 164
  Hydrophobic surface: 204.532  Hydrophilic surface: 139.301
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.