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MMsINC code: MMs02358731

Type: Ionized
Formula: C₁₇H₁₃NO₅-2

SMILES:

O=C(Nc1cc(ccc1C)C)c1ccc(cc1C(=O)[O-])C(=O)[O-]

InChI:

InChI=1/C17H15NO5/c1-9-3-4-10(2)14(7-9)18-15(19)12-6-5-11(16(20)21)8-13(12)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)=61.8135 kcal/mol

Physical Properties
Molecular Weight: 311.293 g/mol	logS: -4.44896	SlogP: 0.28274	Reactive groups: 0

Topological Properties
Globularity: 0.0292557	Sterimol/B1: 2.34016	Sterimol/B2: 3.26116	Sterimol/B3: 3.41852
Sterimol/B4: 7.24536	Sterimol/L: 15.9481

Surface and Volume Properties
Accessible surface: 517.956	Positive charged surface: 246.817	Negative charged surface: 271.139	Volume: 279.5
Hydrophobic surface: 342.125	Hydrophilic surface: 175.831

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

search links for this molecule:

Parent related molecule:

MMs02358730
NCID-ZINC01738170