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CHEMDIV-ZINC04920679

MMsINC code: MMs00967638

Type: Ionized
Formula: C₂₀H₁₈ClN₂O₅-

SMILES:

Clc1cc2c([nH]c(C(=O)[O-])c2CC(=O)NCc2ccc(OC)cc2OC)cc1

InChI:

InChI=1/C20H19ClN2O5/c1-27-13-5-3-11(17(8-13)28-2)10-22-18(24)9-15-14-7-12(21)4-6-16(14)23-19(15)20(25)26/h3-8,23H,9-10H2,1-2H3,(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)=36.5736 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 401.826 g/mol	logS: -4.8681	SlogP: 2.32727	Reactive groups: 0

Topological Properties
Globularity: 0.0414565	Sterimol/B1: 2.37055	Sterimol/B2: 4.62381	Sterimol/B3: 4.73763
Sterimol/B4: 6.69463	Sterimol/L: 18.8799

Surface and Volume Properties
Accessible surface: 637.81	Positive charged surface: 377.42	Negative charged surface: 254.99	Volume: 356.875
Hydrophobic surface: 500.982	Hydrophilic surface: 136.828

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:

MMs00967637
CHEMDIV-ZINC04920679