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NCID-ZINC04691901

 MMsINC code: MMs02393540
Type: Neutral
Formula: C10H22O2
SMILES:   OC(C(CO)C)CCC(CC)C
InChI:   InChI=1/C10H22O2/c1-4-8(2)5-6-10(12)9(3)7-11/h8-12H,4-7H2,1-3H3/t8-,9+,10+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.1636 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.284 g/mol  logS: -2.17886  SlogP: 1.802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0711983  Sterimol/B1: 2.63276  Sterimol/B2: 3.10408  Sterimol/B3: 3.69293
  Sterimol/B4: 3.81598  Sterimol/L: 14.365 
 
 Surface and Volume Properties
  Accessible surface: 416.202  Positive charged surface: 315.386  Negative charged surface: 100.816  Volume: 201.875
  Hydrophobic surface: 277.241  Hydrophilic surface: 138.961
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.