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ENAMINE-ZINC03330582

 MMsINC code: MMs01376421
Type: Ionized
Formula: C10H23N2O2+
SMILES:   O=C([O-])CC([NH2+]CC[NH+](CC)CC)C
InChI:   InChI=1/C10H22N2O2/c1-4-12(5-2)7-6-11-9(3)8-10(13)14/h9,11H,4-8H2,1-3H3,(H,13,14)/p+1/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=-0.685632 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.306 g/mol  logS: -0.32643  SlogP: -2.997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156453  Sterimol/B1: 2.08808  Sterimol/B2: 3.90573  Sterimol/B3: 4.14963
  Sterimol/B4: 6.64414  Sterimol/L: 12.2406 
 
 Surface and Volume Properties
  Accessible surface: 456.971  Positive charged surface: 335.079  Negative charged surface: 121.892  Volume: 224.125
  Hydrophobic surface: 280.825  Hydrophilic surface: 176.146
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  Basic groups: 2
  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:


MMs01376420
ENAMINE-ZINC03330582