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MMsINC code: MMs00734389

Type: Ionized
Formula: C₂₁H₁₀ClNO₅-2

SMILES:

Clc1cc2c(nc(cc2C(=O)[O-])-c2oc(cc2)-c2ccccc2C(=O)[O-])cc1

InChI:

InChI=1/C21H12ClNO5/c22-11-5-6-16-14(9-11)15(21(26)27)10-17(23-16)19-8-7-18(28-19)12-3-1-2-4-13(12)20(24)25/h1-10H,(H,24,25)(H,26,27)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.3776 kcal/mol

Physical Properties
Molecular Weight: 391.766 g/mol	logS: -7.52522	SlogP: 2.5422	Reactive groups: 0

Topological Properties
Globularity: 0.0124599	Sterimol/B1: 2.097	Sterimol/B2: 3.3175	Sterimol/B3: 4.07172
Sterimol/B4: 6.81675	Sterimol/L: 18.293

Surface and Volume Properties
Accessible surface: 613.128	Positive charged surface: 229.98	Negative charged surface: 377.945	Volume: 334.25
Hydrophobic surface: 435.094	Hydrophilic surface: 178.034

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00734388
CHEMBRIDGE-ZINC02882063