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PUBCHEM-ZINC05759802

 MMsINC code: MMs03373447
Type: Ionized
Formula: C19H38NO3-
SMILES:   OC(CC(C)C)CCCCCCCCCCC1[NH2+]C(C[O-])C1[O-]
InChI:   InChI=1/C19H37NO3/c1-15(2)13-16(22)11-9-7-5-3-4-6-8-10-12-17-19(23)18(14-21)20-17/h15-20,22H,3-14H2,1-2H3/q-2/p+1/t16-,17+,18+,19-/m1/s1

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Potential Energy
Epot(MMFF94)=19.5242 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.517 g/mol  logS: -4.47517  SlogP: 2.8382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0165293  Sterimol/B1: 2.85006  Sterimol/B2: 3.63294  Sterimol/B3: 3.75181
  Sterimol/B4: 5.42877  Sterimol/L: 24.9788 
 
 Surface and Volume Properties
  Accessible surface: 716.414  Positive charged surface: 500.121  Negative charged surface: 169.631  Volume: 369.75
  Hydrophobic surface: 539.986  Hydrophilic surface: 176.428
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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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MMs03373446
PUBCHEM-ZINC05759802