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MMsINC code: MMs01738528

Type: Ionized
Formula: C₁₆H₁₄NO₄-

SMILES:

O(C)c1cc(ccc1OC)\C=N\c1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C16H15NO4/c1-20-14-8-3-11(9-15(14)21-2)10-17-13-6-4-12(5-7-13)16(18)19/h3-10H,1-2H3,(H,18,19)/p-1/b17-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.4628 kcal/mol

Physical Properties
Molecular Weight: 284.291 g/mol	logS: -3.64023	SlogP: 1.8179	Reactive groups: 0

Topological Properties
Globularity: 0.0488201	Sterimol/B1: 2.31887	Sterimol/B2: 3.63816	Sterimol/B3: 3.63967
Sterimol/B4: 7.15968	Sterimol/L: 17.5671

Surface and Volume Properties
Accessible surface: 539.404	Positive charged surface: 347.595	Negative charged surface: 191.809	Volume: 273.375
Hydrophobic surface: 420.572	Hydrophilic surface: 118.832

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs01738527
IBS-ZINC00491419