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MMsINC code: MMs00727993

Type: Ionized
Formula: C₁₇H₁₅N₂O₄-

SMILES:

O=C(C)c1ccc(NC(=O)Nc2ccc(cc2)CC(=O)[O-])cc1

InChI:

InChI=1/C17H16N2O4/c1-11(20)13-4-8-15(9-5-13)19-17(23)18-14-6-2-12(3-7-14)10-16(21)22/h2-9H,10H2,1H3,(H,21,22)(H2,18,19,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.5644 kcal/mol

Physical Properties
Molecular Weight: 311.317 g/mol	logS: -3.85564	SlogP: 1.82557	Reactive groups: 0

Topological Properties
Globularity: 0.00941013	Sterimol/B1: 2.82962	Sterimol/B2: 3.53289	Sterimol/B3: 3.74789
Sterimol/B4: 4.1332	Sterimol/L: 19.9412

Surface and Volume Properties
Accessible surface: 560.252	Positive charged surface: 291.897	Negative charged surface: 268.355	Volume: 292.5
Hydrophobic surface: 371.653	Hydrophilic surface: 188.599

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

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Parent related molecule:

MMs00727992
CHEMBRIDGE-ZINC02858925