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PUBCHEM-ZINC04601945

 MMsINC code: MMs03140461
Type: Ionized
Formula: C12H20NO3-
SMILES:   O=C(NC1CCCC(C)C1C)CCC(=O)[O-]
InChI:   InChI=1/C12H21NO3/c1-8-4-3-5-10(9(8)2)13-11(14)6-7-12(15)16/h8-10H,3-7H2,1-2H3,(H,13,14)(H,15,16)/p-1/t8-,9+,10+/m0/s1

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Potential Energy
Epot(MMFF94)=8.83032 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.296 g/mol  logS: -1.97137  SlogP: 0.4574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0687673  Sterimol/B1: 3.06177  Sterimol/B2: 3.10046  Sterimol/B3: 3.42332
  Sterimol/B4: 5.87327  Sterimol/L: 15.2114 
 
 Surface and Volume Properties
  Accessible surface: 459.922  Positive charged surface: 310.349  Negative charged surface: 149.572  Volume: 233
  Hydrophobic surface: 291.376  Hydrophilic surface: 168.546
 
 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:


MMs03140460
PUBCHEM-ZINC04601945