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MMsINC code: MMs00967561

Type: Ionized
Formula: C₂₀H₁₈ClN₂O₅-

SMILES:

Clc1cc2c([nH]c(C(=O)[O-])c2CC(=O)N(C)c2ccc(OC)cc2OC)cc1

InChI:

InChI=1/C20H19ClN2O5/c1-23(16-7-5-12(27-2)9-17(16)28-3)18(24)10-14-13-8-11(21)4-6-15(13)22-19(14)20(25)26/h4-9,22H,10H2,1-3H3,(H,25,26)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.9952 kcal/mol

Physical Properties
Molecular Weight: 401.826 g/mol	logS: -4.81807	SlogP: 2.40747	Reactive groups: 0

Topological Properties
Globularity: 0.111146	Sterimol/B1: 2.26297	Sterimol/B2: 3.80973	Sterimol/B3: 6.28114
Sterimol/B4: 7.12888	Sterimol/L: 17.2072

Surface and Volume Properties
Accessible surface: 613.449	Positive charged surface: 369.76	Negative charged surface: 240.283	Volume: 358.375
Hydrophobic surface: 495.551	Hydrophilic surface: 117.898

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs00967560
CHEMDIV-ZINC04920487