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CHEMDIV-ZINC02586618

 MMsINC code: MMs00883332
Type: Ionized
Formula: C8H18NO+
SMILES:   OC1CC([NH+](CC1C)C)C
InChI:   InChI=1/C8H17NO/c1-6-5-9(3)7(2)4-8(6)10/h6-8,10H,4-5H2,1-3H3/p+1/t6-,7-,8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.0015 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.238 g/mol  logS: -0.34286  SlogP: -0.7097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.246747  Sterimol/B1: 2.21437  Sterimol/B2: 2.89779  Sterimol/B3: 4.46811
  Sterimol/B4: 5.11277  Sterimol/L: 9.67648 
 
 Surface and Volume Properties
  Accessible surface: 342.597  Positive charged surface: 283.959  Negative charged surface: 58.6384  Volume: 165.5
  Hydrophobic surface: 232.469  Hydrophilic surface: 110.128
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs00883331
CHEMDIV-ZINC02586618