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CHEMBLOCK-ZINC00129239

 MMsINC code: MMs00500858
Type: Neutral
Formula: C12H21NO
SMILES:   O=C1CCN(CC1C)C1CCCCC1
InChI:   InChI=1/C12H21NO/c1-10-9-13(8-7-12(10)14)11-5-3-2-4-6-11/h10-11H,2-9H2,1H3/t10-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.1097 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.306 g/mol  logS: -1.40537  SlogP: 2.23  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0840885  Sterimol/B1: 2.49116  Sterimol/B2: 2.76891  Sterimol/B3: 3.10873
  Sterimol/B4: 5.97106  Sterimol/L: 12.4262 
 
 Surface and Volume Properties
  Accessible surface: 413.183  Positive charged surface: 319.428  Negative charged surface: 93.7549  Volume: 212.375
  Hydrophobic surface: 356.718  Hydrophilic surface: 56.465
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00500859
CHEMBLOCK-ZINC00129239