MMsINC Database Search


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MMsINC code: MMs02857704

Type: Ionized
Formula: C₁₆H₁₇N₂O₄-

SMILES:

O(C(C)(C)C)C(=O)N\C(=C/c1c2c([nH]c1)cccc2)\C(=O)[O-]

InChI:

InChI=1/C16H18N2O4/c1-16(2,3)22-15(21)18-13(14(19)20)8-10-9-17-12-7-5-4-6-11(10)12/h4-9,17H,1-3H3,(H,18,21)(H,19,20)/p-1/b13-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.7765 kcal/mol

Physical Properties
Molecular Weight: 301.322 g/mol	logS: -3.70702	SlogP: 1.7834	Reactive groups: 0

Topological Properties
Globularity: 0.0379304	Sterimol/B1: 2.31214	Sterimol/B2: 4.40134	Sterimol/B3: 4.75596
Sterimol/B4: 5.18618	Sterimol/L: 16.7128

Surface and Volume Properties
Accessible surface: 554.449	Positive charged surface: 304.394	Negative charged surface: 243.76	Volume: 287.125
Hydrophobic surface: 353.96	Hydrophilic surface: 200.489

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02857701
PUBCHEM-ZINC02025523