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MMsINC code: MMs00774292

Type: Ionized
Formula: C₁₇H₁₃NO₅-2

SMILES:

O=C(Nc1cc(cc(c1)C(=O)[O-])C(=O)[O-])c1cc(C)c(cc1)C

InChI:

InChI=1/C17H15NO5/c1-9-3-4-11(5-10(9)2)15(19)18-14-7-12(16(20)21)6-13(8-14)17(22)23/h3-8H,1-2H3,(H,18,19)(H,20,21)(H,22,23)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.2826 kcal/mol

Physical Properties
Molecular Weight: 311.293 g/mol	logS: -4.76241	SlogP: 0.28274	Reactive groups: 0

Topological Properties
Globularity: 0.0269078	Sterimol/B1: 2.63115	Sterimol/B2: 3.50897	Sterimol/B3: 4.20964
Sterimol/B4: 6.40958	Sterimol/L: 16.0015

Surface and Volume Properties
Accessible surface: 543.928	Positive charged surface: 242.405	Negative charged surface: 301.523	Volume: 285.625
Hydrophobic surface: 326.939	Hydrophilic surface: 216.989

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 4	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:

MMs00774291
CHEMBRIDGE-ZINC04649225