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PUBCHEM-ZINC06020928

 MMsINC code: MMs03496106
Type: Ionized
Formula: C16H17NO5-2
SMILES:   O=C([O-])C1N(c2c(C1)cccc2)C(=O)C(CC(C(=O)[O-])C)C
InChI:   InChI=1/C16H19NO5/c1-9(7-10(2)15(19)20)14(18)17-12-6-4-3-5-11(12)8-13(17)16(21)22/h3-6,9-10,13H,7-8H2,1-2H3,(H,19,20)(H,21,22)/p-2/t9-,10+,13+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.1515 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.314 g/mol  logS: -2.54658  SlogP: -0.89363  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0865664  Sterimol/B1: 1.969  Sterimol/B2: 4.86792  Sterimol/B3: 5.11754
  Sterimol/B4: 5.96494  Sterimol/L: 15.2227 
 
 Surface and Volume Properties
  Accessible surface: 517.192  Positive charged surface: 264.249  Negative charged surface: 252.943  Volume: 280.25
  Hydrophobic surface: 319.258  Hydrophilic surface: 197.934
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 4  Basic groups: 0
  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:


MMs03496105
PUBCHEM-ZINC06020928