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PUBCHEM-ZINC05907820

 MMsINC code: MMs03439511
Type: Ionized
Formula: C8H14NO3-
SMILES:   O=C(NCC(C)C)CCC(=O)[O-]
InChI:   InChI=1/C8H15NO3/c1-6(2)5-9-7(10)3-4-8(11)12/h6H,3-5H2,1-2H3,(H,9,10)(H,11,12)/p-1

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Potential Energy
Epot(MMFF94)=-2.16786 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.204 g/mol  logS: -0.51399  SlogP: -0.7113  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0763699  Sterimol/B1: 2.07328  Sterimol/B2: 2.76686  Sterimol/B3: 3.603
  Sterimol/B4: 4.85202  Sterimol/L: 13.5088 
 
 Surface and Volume Properties
  Accessible surface: 388.737  Positive charged surface: 255.795  Negative charged surface: 132.942  Volume: 175
  Hydrophobic surface: 211.725  Hydrophilic surface: 177.012
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs03439510
PUBCHEM-ZINC05907820