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APOLLO-ZINC03880901

 MMsINC code: MMs00056228
Type: Ionized
Formula: C10H21N2O2+
SMILES:   O(C(C)(C)C)C(=O)N1CC([NH3+])CCC1
InChI:   InChI=1/C10H20N2O2/c1-10(2,3)14-9(13)12-6-4-5-8(11)7-12/h8H,4-7,11H2,1-3H3/p+1/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=14.5329 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.29 g/mol  logS: -0.93492  SlogP: 0.6278  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108581  Sterimol/B1: 2.23624  Sterimol/B2: 2.91113  Sterimol/B3: 4.97127
  Sterimol/B4: 5.06617  Sterimol/L: 12.475 
 
 Surface and Volume Properties
  Accessible surface: 434.326  Positive charged surface: 359.718  Negative charged surface: 74.6084  Volume: 214.125
  Hydrophobic surface: 299.853  Hydrophilic surface: 134.473
 
 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:


MMs00056227
APOLLO-ZINC03880901