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NCID-ZINC00393994

 MMsINC code: MMs02215107
Type: Neutral
Formula: C6H14O2
SMILES:   OC(C(CO)(C)C)C
InChI:   InChI=1/C6H14O2/c1-5(8)6(2,3)4-7/h5,7-8H,4H2,1-3H3/t5-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.4493 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 118.176 g/mol  logS: -0.11798  SlogP: 0.3857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.419889  Sterimol/B1: 2.35247  Sterimol/B2: 3.06204  Sterimol/B3: 3.55438
  Sterimol/B4: 4.96129  Sterimol/L: 8.59253 
 
 Surface and Volume Properties
  Accessible surface: 302.738  Positive charged surface: 225.582  Negative charged surface: 77.1559  Volume: 131.125
  Hydrophobic surface: 163.919  Hydrophilic surface: 138.819
 
 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.