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PUBCHEM-ZINC06634286

 MMsINC code: MMs03831022
Type: Ionized
Formula: C15H24NO3-
SMILES:   O=C(NC1CC2CCC1(C)C2(C)C)CCCC(=O)[O-]
InChI:   InChI=1/C15H25NO3/c1-14(2)10-7-8-15(14,3)11(9-10)16-12(17)5-4-6-13(18)19/h10-11H,4-9H2,1-3H3,(H,16,17)(H,18,19)/p-1/t10-,11+,15+/m0/s1

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Potential Energy
Epot(MMFF94)=54.2764 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.361 g/mol  logS: -2.78809  SlogP: 1.2376  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110957  Sterimol/B1: 2.94329  Sterimol/B2: 3.46306  Sterimol/B3: 4.79477
  Sterimol/B4: 4.92451  Sterimol/L: 16.1564 
 
 Surface and Volume Properties
  Accessible surface: 505.939  Positive charged surface: 340.035  Negative charged surface: 165.904  Volume: 275.375
  Hydrophobic surface: 333.369  Hydrophilic surface: 172.57
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 3
 
 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:


MMs03831021
PUBCHEM-ZINC06634286