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ACROSORGANICS-ZINC01674008

 MMsINC code: MMs00010598
Type: Neutral
Formula: C12H22O2
SMILES:   OC(=O)C1CCC(CC1)CCCCC
InChI:   InChI=1/C12H22O2/c1-2-3-4-5-10-6-8-11(9-7-10)12(13)14/h10-11H,2-9H2,1H3,(H,13,14)/t10-,11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.0466 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.306 g/mol  logS: -4.017  SlogP: 3.4577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100425  Sterimol/B1: 3.33756  Sterimol/B2: 3.49711  Sterimol/B3: 4.00473
  Sterimol/B4: 4.27949  Sterimol/L: 13.7146 
 
 Surface and Volume Properties
  Accessible surface: 437.638  Positive charged surface: 334.793  Negative charged surface: 102.845  Volume: 218.625
  Hydrophobic surface: 336.01  Hydrophilic surface: 101.628
 
 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


MMs00010599
ACROSORGANICS-ZINC01674008