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PUBCHEM-ZINC06396550

 MMsINC code: MMs03706039
Type: Ionized
Formula: C8H14NO3-
SMILES:   O=C(NC(C(C)C)C(=O)[O-])CC
InChI:   InChI=1/C8H15NO3/c1-4-6(10)9-7(5(2)3)8(11)12/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12)/p-1/t7-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.5406 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.204 g/mol  logS: -0.95928  SlogP: -0.7129  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.184686  Sterimol/B1: 3.33195  Sterimol/B2: 3.36592  Sterimol/B3: 3.77313
  Sterimol/B4: 4.97015  Sterimol/L: 10.8446 
 
 Surface and Volume Properties
  Accessible surface: 376.454  Positive charged surface: 233.891  Negative charged surface: 142.563  Volume: 173.5
  Hydrophobic surface: 210.347  Hydrophilic surface: 166.107
 
 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:


MMs03706038
PUBCHEM-ZINC06396550