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PUBCHEM-ZINC07010635

 MMsINC code: MMs03910182
Type: Ionized
Formula: C17H28NO3-
SMILES:   O=C(NC1CCCCC1)C1(CCC(C(=O)[O-])(C)C1(C)C)C
InChI:   InChI=1/C17H29NO3/c1-15(2)16(3,10-11-17(15,4)14(20)21)13(19)18-12-8-6-5-7-9-12/h12H,5-11H2,1-4H3,(H,18,19)(H,20,21)/p-1/t16-,17+/m1/s1

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Potential Energy
Epot(MMFF94)=47.7001 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.415 g/mol  logS: -3.19163  SlogP: 2.0178  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.195787  Sterimol/B1: 2.89127  Sterimol/B2: 4.33552  Sterimol/B3: 5.17002
  Sterimol/B4: 5.48259  Sterimol/L: 13.507 
 
 Surface and Volume Properties
  Accessible surface: 502.114  Positive charged surface: 362.037  Negative charged surface: 140.078  Volume: 303.125
  Hydrophobic surface: 390.574  Hydrophilic surface: 111.54
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  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:


MMs03910181
PUBCHEM-ZINC07010635