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CHEMBLOCK-ZINC04343773

 MMsINC code: MMs00548249
Type: Ionized
Formula: C8H16NO+
SMILES:   O=C1CC(C[NH2+]C1(C)C)C
InChI:   InChI=1/C8H15NO/c1-6-4-7(10)8(2,3)9-5-6/h6,9H,4-5H2,1-3H3/p+1/t6-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.489 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 142.222 g/mol  logS: -0.75316  SlogP: -0.0627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.253778  Sterimol/B1: 3.42044  Sterimol/B2: 3.59624  Sterimol/B3: 3.60103
  Sterimol/B4: 4.1463  Sterimol/L: 9.85767 
 
 Surface and Volume Properties
  Accessible surface: 338.509  Positive charged surface: 251.758  Negative charged surface: 86.7517  Volume: 161
  Hydrophobic surface: 221.499  Hydrophilic surface: 117.01
 
 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:


MMs00548248
CHEMBLOCK-ZINC04343773