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ACROSORGANICS-ZINC01678250

 MMsINC code: MMs00010673
Type: Neutral
Formula: C13H24O2
SMILES:   OC(=O)C1CCC(CC1)CCCCCC
InChI:   InChI=1/C13H24O2/c1-2-3-4-5-6-11-7-9-12(10-8-11)13(14)15/h11-12H,2-10H2,1H3,(H,14,15)/t11-,12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.0824 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.333 g/mol  logS: -4.53222  SlogP: 3.8478  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0780597  Sterimol/B1: 3.22687  Sterimol/B2: 3.44572  Sterimol/B3: 3.8029
  Sterimol/B4: 4.59726  Sterimol/L: 14.9598 
 
 Surface and Volume Properties
  Accessible surface: 469.884  Positive charged surface: 364.242  Negative charged surface: 105.642  Volume: 236.75
  Hydrophobic surface: 368  Hydrophilic surface: 101.884
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00010674
ACROSORGANICS-ZINC01678250