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NCID-ZINC01591812

 MMsINC code: MMs02246371
Type: Neutral
Formula: C6H14O2
SMILES:   OC(C(CO)C)CC
InChI:   InChI=1/C6H14O2/c1-3-6(8)5(2)4-7/h5-8H,3-4H2,1-2H3/t5-,6+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.6342 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: 0.133674  Sterimol/B1: 2.55705  Sterimol/B2: 3.21692  Sterimol/B3: 3.49316
  Sterimol/B4: 3.72501  Sterimol/L: 10.5961 
 
 Surface and Volume Properties
  Accessible surface: 316.145  Positive charged surface: 238.363  Negative charged surface: 77.7823  Volume: 131.125
  Hydrophobic surface: 187.307  Hydrophilic surface: 128.838
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.