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CHEMDIV-ZINC04920275

MMsINC code: MMs00967460

Type: Ionized
Formula: C₂₀H₁₈ClN₂O₆-

SMILES:

Clc1cc2c([nH]c(C(=O)[O-])c2CC(=O)Nc2cc(OC)c(OC)c(OC)c2)cc1

InChI:

InChI=1/C20H19ClN2O6/c1-27-15-7-11(8-16(28-2)19(15)29-3)22-17(24)9-13-12-6-10(21)4-5-14(12)23-18(13)20(25)26/h4-8,23H,9H2,1-3H3,(H,22,24)(H,25,26)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.1144 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 417.825 g/mol	logS: -4.97444	SlogP: 2.39177	Reactive groups: 0

Topological Properties
Globularity: 0.0818413	Sterimol/B1: 2.31613	Sterimol/B2: 3.87448	Sterimol/B3: 3.97311
Sterimol/B4: 9.48929	Sterimol/L: 16.9621

Surface and Volume Properties
Accessible surface: 665.24	Positive charged surface: 414.198	Negative charged surface: 245.292	Volume: 364.375
Hydrophobic surface: 523.781	Hydrophilic surface: 141.459

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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:

MMs00967459
CHEMDIV-ZINC04920275