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PUBCHEM-ZINC05925744

 MMsINC code: MMs03446439
Type: Neutral
Formula: C14H28O2
SMILES:   O(CC(O)CC)C1CCCCC1C(C)(C)C
InChI:   InChI=1/C14H28O2/c1-5-11(15)10-16-13-9-7-6-8-12(13)14(2,3)4/h11-13,15H,5-10H2,1-4H3/t11-,12+,13+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.9955 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.376 g/mol  logS: -3.27819  SlogP: 3.3788  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105946  Sterimol/B1: 3.03307  Sterimol/B2: 3.75603  Sterimol/B3: 5.07645
  Sterimol/B4: 5.08053  Sterimol/L: 13.6682 
 
 Surface and Volume Properties
  Accessible surface: 474.179  Positive charged surface: 363.374  Negative charged surface: 110.804  Volume: 260.125
  Hydrophobic surface: 380.421  Hydrophilic surface: 93.758
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.