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PUBCHEM-ZINC04545921

 MMsINC code: MMs03131812
Type: Ionized
Formula: C11H19N2O5-
SMILES:   O=C(NC(CC(C)C)C(=O)[O-])CCC([NH3+])C(=O)[O-]
InChI:   InChI=1/C11H20N2O5/c1-6(2)5-8(11(17)18)13-9(14)4-3-7(12)10(15)16/h6-8H,3-5,12H2,1-2H3,(H,13,14)(H,15,16)(H,17,18)/p-1/t7-,8+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.5632 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.282 g/mol  logS: -1.58577  SlogP: -3.5922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118787  Sterimol/B1: 2.51486  Sterimol/B2: 2.54346  Sterimol/B3: 5.01437
  Sterimol/B4: 7.17215  Sterimol/L: 13.7257 
 
 Surface and Volume Properties
  Accessible surface: 498.979  Positive charged surface: 311.981  Negative charged surface: 186.998  Volume: 242.875
  Hydrophobic surface: 207.572  Hydrophilic surface: 291.407
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 4  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs03131811
PUBCHEM-ZINC04545921