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PEAKDALE-ZINC04272304

 MMsINC code: MMs02616148
Type: Ionized
Formula: C10H22NO+
SMILES:   OC1CC(CCC1C([NH3+])(C)C)C
InChI:   InChI=1/C10H21NO/c1-7-4-5-8(9(12)6-7)10(2,3)11/h7-9,12H,4-6,11H2,1-3H3/p+1/t7-,8-,9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.3657 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.292 g/mol  logS: -1.57031  SlogP: 0.804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16686  Sterimol/B1: 3.15364  Sterimol/B2: 3.58092  Sterimol/B3: 3.6914
  Sterimol/B4: 4.44977  Sterimol/L: 11.2223 
 
 Surface and Volume Properties
  Accessible surface: 385.96  Positive charged surface: 317.403  Negative charged surface: 68.5571  Volume: 197.625
  Hydrophobic surface: 259.655  Hydrophilic surface: 126.305
 
 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:


MMs02616147
PEAKDALE-ZINC04272304