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PUBCHEM-ZINC03785913

 MMsINC code: MMs03076138
Type: Ionized
Formula: C7H15NO4
SMILES:   OC1C([O-])C([NH2+]C(C)C1O)CO
InChI:   InChI=1/C7H14NO4/c1-3-5(10)7(12)6(11)4(2-9)8-3/h3-10,12H,2H2,1H3/q-1/p+1/t3-,4+,5+,6+,7+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.386 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.2 g/mol  logS: 0.9295  SlogP: -3.1663  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.197916  Sterimol/B1: 2.36658  Sterimol/B2: 3.05433  Sterimol/B3: 3.19068
  Sterimol/B4: 6.96301  Sterimol/L: 9.4176 
 
 Surface and Volume Properties
  Accessible surface: 350.477  Positive charged surface: 255.918  Negative charged surface: 94.5591  Volume: 162.375
  Hydrophobic surface: 170.689  Hydrophilic surface: 179.788
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 1  Basic groups: 1
  Chiral centers: 5
 
 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:


MMs03076137
PUBCHEM-ZINC03785913