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CHEMBLOCK-ZINC00129236

 MMsINC code: MMs00500856
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-/m0/s1

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Potential Energy
Epot(MMFF94)=20.3287 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: 0.136454  Sterimol/B1: 2.33843  Sterimol/B2: 3.18779  Sterimol/B3: 3.53877
  Sterimol/B4: 5.50466  Sterimol/L: 12.5537 
 
 Surface and Volume Properties
  Accessible surface: 407.395  Positive charged surface: 315.968  Negative charged surface: 91.4274  Volume: 211.5
  Hydrophobic surface: 351.159  Hydrophilic surface: 56.236
 
 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


MMs00500857
CHEMBLOCK-ZINC00129236