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PUBCHEM-ZINC06364469

 MMsINC code: MMs03688560
Type: Ionized
Formula: C15H31N2O3+
SMILES:   OC(C([NH3+])CC1CCCCC1)CN(CC(C)C)C(O)=O
InChI:   InChI=1/C15H30N2O3/c1-11(2)9-17(15(19)20)10-14(18)13(16)8-12-6-4-3-5-7-12/h11-14,18H,3-10,16H2,1-2H3,(H,19,20)/p+1/t13-,14-/m0/s1

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Potential Energy
Epot(MMFF94)=6.502 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.424 g/mol  logS: -2.51983  SlogP: 1.5642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0761771  Sterimol/B1: 2.86748  Sterimol/B2: 3.72166  Sterimol/B3: 4.63935
  Sterimol/B4: 4.77113  Sterimol/L: 16.613 
 
 Surface and Volume Properties
  Accessible surface: 557.737  Positive charged surface: 430.079  Negative charged surface: 127.658  Volume: 306.625
  Hydrophobic surface: 376.018  Hydrophilic surface: 181.719
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs03688559
PUBCHEM-ZINC06364469