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PUBCHEM-ZINC05976180

 MMsINC code: MMs03471656
Type: Ionized
Formula: C16H21N2O5+
SMILES:   Oc1cc(ccc1)C\1N(CC[NH2+]CCO)C(=O)C(=O)/C/1=C(/O)\C
InChI:   InChI=1/C16H20N2O5/c1-10(20)13-14(11-3-2-4-12(21)9-11)18(16(23)15(13)22)7-5-17-6-8-19/h2-4,9,14,17,19-21H,5-8H2,1H3/p+1/b13-10-/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.0493 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.353 g/mol  logS: -1.28012  SlogP: -0.6722  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.148625  Sterimol/B1: 2.36126  Sterimol/B2: 4.42129  Sterimol/B3: 6.1644
  Sterimol/B4: 6.95463  Sterimol/L: 14.5061 
 
 Surface and Volume Properties
  Accessible surface: 569.855  Positive charged surface: 375.876  Negative charged surface: 193.979  Volume: 304
  Hydrophobic surface: 332.879  Hydrophilic surface: 236.976
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  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:


MMs03471650
PUBCHEM-ZINC05976180