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PUBCHEM-ZINC05360064

 MMsINC code: MMs03248287
Type: Ionized
Formula: C8H14NO3-
SMILES:   O=C(NC(C(=O)[O-])C)CC(C)C
InChI:   InChI=1/C8H15NO3/c1-5(2)4-7(10)9-6(3)8(11)12/h5-6H,4H2,1-3H3,(H,9,10)(H,11,12)/p-1/t6-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.9188 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.204 g/mol  logS: -1.58618  SlogP: -0.7129  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125242  Sterimol/B1: 2.23654  Sterimol/B2: 2.40709  Sterimol/B3: 4.15055
  Sterimol/B4: 4.63458  Sterimol/L: 12.5274 
 
 Surface and Volume Properties
  Accessible surface: 388.638  Positive charged surface: 243.707  Negative charged surface: 144.932  Volume: 172.625
  Hydrophobic surface: 212.926  Hydrophilic surface: 175.712
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs03248286
PUBCHEM-ZINC05360064