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PUBCHEM-ZINC06032464

 MMsINC code: MMs03505190
Type: Ionized
Formula: C17H30N3O5-
SMILES:   O=C([O-])C1N(CCC1)C(=O)C(NC(CCCCCCC[NH3+])C(=O)[O-])C
InChI:   InChI=1/C17H31N3O5/c1-12(15(21)20-11-7-9-14(20)17(24)25)19-13(16(22)23)8-5-3-2-4-6-10-18/h12-14,19H,2-11,18H2,1H3,(H,22,23)(H,24,25)/p-1/t12-,13+,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.2001 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.443 g/mol  logS: -2.32072  SlogP: -2.5936  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0471802  Sterimol/B1: 2.00196  Sterimol/B2: 5.46367  Sterimol/B3: 6.32934
  Sterimol/B4: 6.56712  Sterimol/L: 19.9612 
 
 Surface and Volume Properties
  Accessible surface: 676.605  Positive charged surface: 472.862  Negative charged surface: 203.743  Volume: 353.5
  Hydrophobic surface: 393.312  Hydrophilic surface: 283.293
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 4  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs03505189
PUBCHEM-ZINC06032464