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NCID-ZINC01719226

 MMsINC code: MMs02344405
Type: Neutral
Formula: C13H24O2
SMILES:   OC(=O)C1(CCCCC1)CCCCCC
InChI:   InChI=1/C13H24O2/c1-2-3-4-6-9-13(12(14)15)10-7-5-8-11-13/h2-11H2,1H3,(H,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.5891 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.333 g/mol  logS: -4.21877  SlogP: 3.9919  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114313  Sterimol/B1: 3.38558  Sterimol/B2: 3.69424  Sterimol/B3: 3.81891
  Sterimol/B4: 5.34839  Sterimol/L: 13.7363 
 
 Surface and Volume Properties
  Accessible surface: 458.025  Positive charged surface: 350.904  Negative charged surface: 107.121  Volume: 234
  Hydrophobic surface: 359.699  Hydrophilic surface: 98.326
 
 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


MMs02344406
NCID-ZINC01719226