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PUBCHEM-ZINC00341470

 MMsINC code: MMs02659346
Type: Neutral
Formula: C16H26O2
SMILES:   OC(=O)C=1CCC(CC=1)C1CCC(CC1)CCC
InChI:   InChI=1/C16H26O2/c1-2-3-12-4-6-13(7-5-12)14-8-10-15(11-9-14)16(17)18/h10,12-14H,2-9,11H2,1H3,(H,17,18)/t12-,13-,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.1635 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.382 g/mol  logS: -5.8933  SlogP: 4.404  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.039025  Sterimol/B1: 2.94174  Sterimol/B2: 3.01197  Sterimol/B3: 3.07285
  Sterimol/B4: 4.5565  Sterimol/L: 17.2165 
 
 Surface and Volume Properties
  Accessible surface: 499.869  Positive charged surface: 373.359  Negative charged surface: 126.51  Volume: 271.625
  Hydrophobic surface: 368.28  Hydrophilic surface: 131.589
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02659347
PUBCHEM-ZINC00341470