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PUBCHEM-ZINC05727873

 MMsINC code: MMs03361099
Type: Neutral
Formula: C14H26O3
SMILES:   O(CCOCCO)C1CC2CCC1(C)C2(C)C
InChI:   InChI=1/C14H26O3/c1-13(2)11-4-5-14(13,3)12(10-11)17-9-8-16-7-6-15/h11-12,15H,4-10H2,1-3H3/t11-,12-,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.1272 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.359 g/mol  logS: -2.47636  SlogP: 2.2267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154138  Sterimol/B1: 2.3983  Sterimol/B2: 3.41523  Sterimol/B3: 4.87467
  Sterimol/B4: 6.05987  Sterimol/L: 13.6026 
 
 Surface and Volume Properties
  Accessible surface: 495.704  Positive charged surface: 401.412  Negative charged surface: 94.2919  Volume: 260.125
  Hydrophobic surface: 396.003  Hydrophilic surface: 99.701
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.