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MMsINC code: MMs03496128

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.2992 kcal/mol

Physical Properties
Molecular Weight: 303.314 g/mol	logS: -2.54658	SlogP: -0.89363	Reactive groups: 0

Topological Properties
Globularity: 0.0942733	Sterimol/B1: 1.969	Sterimol/B2: 4.65823	Sterimol/B3: 5.02077
Sterimol/B4: 5.67035	Sterimol/L: 15.2466

Surface and Volume Properties
Accessible surface: 520.327	Positive charged surface: 269.09	Negative charged surface: 251.237	Volume: 282.25
Hydrophobic surface: 309.423	Hydrophilic surface: 210.904

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:

MMs03496127
PUBCHEM-ZINC06020945