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CHEMBLOCK-ZINC00129236

 MMsINC code: MMs00500857
Type: Ionized
Formula: C12H22NO+
SMILES:   O=C1CC[NH+](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/p+1/t10-/m0/s1

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Drug Similarity  
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Potential Energy
Epot(MMFF94)=14.9918 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.314 g/mol  logS: -1.38098  SlogP: 0.8129  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145854  Sterimol/B1: 2.29663  Sterimol/B2: 3.14622  Sterimol/B3: 3.7497
  Sterimol/B4: 5.59483  Sterimol/L: 12.7427 
 
 Surface and Volume Properties
  Accessible surface: 420.136  Positive charged surface: 332.126  Negative charged surface: 88.0102  Volume: 217.25
  Hydrophobic surface: 351.046  Hydrophilic surface: 69.09
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00500856
CHEMBLOCK-ZINC00129236