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PUBCHEM-ZINC04614684

 MMsINC code: MMs03141773
Type: Ionized
Formula: C16H26NO3-
SMILES:   O=C(NC1CCCC(C)C1C)C1CCCCC1C(=O)[O-]
InChI:   InChI=1/C16H27NO3/c1-10-6-5-9-14(11(10)2)17-15(18)12-7-3-4-8-13(12)16(19)20/h10-14H,3-9H2,1-2H3,(H,17,18)(H,19,20)/p-1/t10-,11-,12-,13+,14-/m1/s1

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Potential Energy
Epot(MMFF94)=7.44762 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.388 g/mol  logS: -3.30331  SlogP: 1.4836  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151764  Sterimol/B1: 2.14585  Sterimol/B2: 3.45048  Sterimol/B3: 5.13034
  Sterimol/B4: 6.00759  Sterimol/L: 13.5725 
 
 Surface and Volume Properties
  Accessible surface: 499.52  Positive charged surface: 359.832  Negative charged surface: 139.688  Volume: 287.25
  Hydrophobic surface: 386.329  Hydrophilic surface: 113.191
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 5
 
 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:


MMs03141772
PUBCHEM-ZINC04614684