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NCID-ZINC00394615

 MMsINC code: MMs02215269
Type: Neutral
Formula: C12H22O2
SMILES:   OC(=O)C1CCCCCCCCCC1
InChI:   InChI=1/C12H22O2/c13-12(14)11-9-7-5-3-1-2-4-6-8-10-11/h11H,1-10H2,(H,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.8745 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.306 g/mol  logS: -4.017  SlogP: 3.6018  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.260658  Sterimol/B1: 2.6594  Sterimol/B2: 3.9717  Sterimol/B3: 4.14473
  Sterimol/B4: 5.2808  Sterimol/L: 10.5542 
 
 Surface and Volume Properties
  Accessible surface: 393.946  Positive charged surface: 302.161  Negative charged surface: 91.7841  Volume: 214.75
  Hydrophobic surface: 316.165  Hydrophilic surface: 77.781
 
 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


MMs02215270
NCID-ZINC00394615