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MMsINC code: MMs00923503

Type: Ionized
Formula: C₁₉H₁₄ClN₂O₅-

SMILES:

Clc1cc2c([nH]c(C(=O)[O-])c2CC(=O)Nc2cc3OCCOc3cc2)cc1

InChI:

InChI=1/C19H15ClN2O5/c20-10-1-3-14-12(7-10)13(18(22-14)19(24)25)9-17(23)21-11-2-4-15-16(8-11)27-6-5-26-15/h1-4,7-8,22H,5-6,9H2,(H,21,23)(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.1773 kcal/mol

Physical Properties
Molecular Weight: 385.783 g/mol	logS: -5.0729	SlogP: 2.13717	Reactive groups: 0

Topological Properties
Globularity: 0.0696009	Sterimol/B1: 3.02747	Sterimol/B2: 3.87139	Sterimol/B3: 4.00358
Sterimol/B4: 7.37716	Sterimol/L: 17.417

Surface and Volume Properties
Accessible surface: 599.874	Positive charged surface: 320.185	Negative charged surface: 274.72	Volume: 325.5
Hydrophobic surface: 455.2	Hydrophilic surface: 144.674

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Parent related molecule:

MMs00923502
CHEMDIV-ZINC04035043