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PUBCHEM-ZINC06263479

 MMsINC code: MMs03645866
Type: Ionized
Formula: C16H26NO3-
SMILES:   O=C(NC1CCCCC1)C1(CCC(C(=O)[O-])C1(C)C)C
InChI:   InChI=1/C16H27NO3/c1-15(2)12(13(18)19)9-10-16(15,3)14(20)17-11-7-5-4-6-8-11/h11-12H,4-10H2,1-3H3,(H,17,20)(H,18,19)/p-1/t12-,16+/m1/s1

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Potential Energy
Epot(MMFF94)=45.264 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.388 g/mol  logS: -2.98986  SlogP: 1.6277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140842  Sterimol/B1: 2.09778  Sterimol/B2: 3.52418  Sterimol/B3: 5.05769
  Sterimol/B4: 5.73458  Sterimol/L: 14.3306 
 
 Surface and Volume Properties
  Accessible surface: 500.464  Positive charged surface: 338.245  Negative charged surface: 162.219  Volume: 288.625
  Hydrophobic surface: 363.729  Hydrophilic surface: 136.735
 
 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:


MMs03645865
PUBCHEM-ZINC06263479