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MMsINC code: MMs00468013

Type: Ionized
Formula: C₁₉H₁₅N₂O₅-

SMILES:

O1c2c(C=C(c3cc(NC(=O)NC(C(=O)[O-])C)ccc3)C1=O)cccc2

InChI:

InChI=1/C19H16N2O5/c1-11(17(22)23)20-19(25)21-14-7-4-6-12(9-14)15-10-13-5-2-3-8-16(13)26-18(15)24/h2-11H,1H3,(H,22,23)(H2,20,21,25)/p-1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.2362 kcal/mol

Physical Properties
Molecular Weight: 351.338 g/mol	logS: -5.1753	SlogP: 1.4061	Reactive groups: 0

Topological Properties
Globularity: 0.0395263	Sterimol/B1: 2.89546	Sterimol/B2: 4.20798	Sterimol/B3: 4.89649
Sterimol/B4: 5.77313	Sterimol/L: 18.7765

Surface and Volume Properties
Accessible surface: 605.656	Positive charged surface: 322.548	Negative charged surface: 283.108	Volume: 319.625
Hydrophobic surface: 388.731	Hydrophilic surface: 216.925

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

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:

MMs00468012
AURORAFEINCHEMIE-ZINC04085184