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MMsINC code: MMs03506643

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.6917 kcal/mol

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

Topological Properties
Globularity: 0.108981	Sterimol/B1: 2.26002	Sterimol/B2: 4.74269	Sterimol/B3: 5.75056
Sterimol/B4: 6.07299	Sterimol/L: 14.1125

Surface and Volume Properties
Accessible surface: 514.396	Positive charged surface: 258.378	Negative charged surface: 256.018	Volume: 281.25
Hydrophobic surface: 299.747	Hydrophilic surface: 214.649

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:

MMs03506642
PUBCHEM-ZINC06036746