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PUBCHEM-ZINC06357664

 MMsINC code: MMs03684011
Type: Ionized
Formula: C7H12NO4-
SMILES:   O=C([O-])C(CC([NH3+])C(=O)[O-])(C)C
InChI:   InChI=1/C7H13NO4/c1-7(2,6(11)12)3-4(8)5(9)10/h4H,3,8H2,1-2H3,(H,9,10)(H,11,12)/p-1/t4-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-6.73879 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.176 g/mol  logS: -0.25732  SlogP: -3.487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.270539  Sterimol/B1: 2.0274  Sterimol/B2: 3.56427  Sterimol/B3: 4.31707
  Sterimol/B4: 4.66882  Sterimol/L: 10.0765 
 
 Surface and Volume Properties
  Accessible surface: 339.895  Positive charged surface: 195.437  Negative charged surface: 144.457  Volume: 157.25
  Hydrophobic surface: 122.027  Hydrophilic surface: 217.868
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 4  Basic groups: 1
  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:


MMs03684010
PUBCHEM-ZINC06357664