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CHEMBLOCK-ZINC04342482

 MMsINC code: MMs00547416
Type: Ionized
Formula: C8H16NO+
SMILES:   O=C1CC[NH+](C)C(C)C1C
InChI:   InChI=1/C8H15NO/c1-6-7(2)9(3)5-4-8(6)10/h6-7H,4-5H2,1-3H3/p+1/t6-,7-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.1146 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 142.222 g/mol  logS: -0.23705  SlogP: -0.5015  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.182615  Sterimol/B1: 2.64169  Sterimol/B2: 3.12337  Sterimol/B3: 3.97662
  Sterimol/B4: 5.00404  Sterimol/L: 9.73259 
 
 Surface and Volume Properties
  Accessible surface: 336.411  Positive charged surface: 265.271  Negative charged surface: 71.1406  Volume: 160.375
  Hydrophobic surface: 232.884  Hydrophilic surface: 103.527
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs00547415
CHEMBLOCK-ZINC04342482