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MMsINC code: MMs00447632

Type: Ionized
Formula: C₂₁H₁₇ClNO₆-

SMILES:

Clc1ccc(cc1)C(=O)n1c2c(cc(OC)cc2)c(CC(OCC(=O)[O-])=O)c1C

InChI:

InChI=1/C21H18ClNO6/c1-12-16(10-20(26)29-11-19(24)25)17-9-15(28-2)7-8-18(17)23(12)21(27)13-3-5-14(22)6-4-13/h3-9H,10-11H2,1-2H3,(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.3086 kcal/mol

Physical Properties
Molecular Weight: 414.821 g/mol	logS: -5.52155	SlogP: 2.13579	Reactive groups: 1

Topological Properties
Globularity: 0.0954961	Sterimol/B1: 3.86713	Sterimol/B2: 3.90652	Sterimol/B3: 6.77283
Sterimol/B4: 6.95976	Sterimol/L: 17.4713

Surface and Volume Properties
Accessible surface: 647.704	Positive charged surface: 341.428	Negative charged surface: 302.261	Volume: 366.125
Hydrophobic surface: 498.652	Hydrophilic surface: 149.052

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00447631
AURORAFEINCHEMIE-ZINC00601272