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MDPI-ZINC03846012

 MMsINC code: MMs02179438
Type: Ionized
Formula: C12H24NO2+
SMILES:   OC1C2(CCC(C2(C)C)C1[NH2+]CCO)C
InChI:   InChI=1/C12H23NO2/c1-11(2)8-4-5-12(11,3)10(15)9(8)13-6-7-14/h8-10,13-15H,4-7H2,1-3H3/p+1/t8-,9-,10-,12+/m1/s1

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Potential Energy
Epot(MMFF94)=74.1587 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.329 g/mol  logS: -1.21587  SlogP: -0.2723  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.276906  Sterimol/B1: 2.54033  Sterimol/B2: 2.76136  Sterimol/B3: 5.30234
  Sterimol/B4: 5.74386  Sterimol/L: 11.4932 
 
 Surface and Volume Properties
  Accessible surface: 424.674  Positive charged surface: 352.178  Negative charged surface: 72.4961  Volume: 229.125
  Hydrophobic surface: 305.549  Hydrophilic surface: 119.125
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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:


MMs02179437
MDPI-ZINC03846012