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MMsINC code: MMs00931818

Type: Neutral
Formula: C₂₁H₂₁ClN₂O₅

SMILES:

Clc1cc(N(C(=O)Cc2c3c(n(C)c2C(O)=O)cccc3)C)c(OC)cc1OC

InChI:

InChI=1/C21H21ClN2O5/c1-23(16-10-14(22)17(28-3)11-18(16)29-4)19(25)9-13-12-7-5-6-8-15(12)24(2)20(13)21(26)27/h5-8,10-11H,9H2,1-4H3,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.265 kcal/mol

Physical Properties
Molecular Weight: 416.861 g/mol	logS: -4.45163	SlogP: 4.11177	Reactive groups: 0

Topological Properties
Globularity: 0.134058	Sterimol/B1: 2.48112	Sterimol/B2: 4.50405	Sterimol/B3: 6.2669
Sterimol/B4: 7.10568	Sterimol/L: 16.456

Surface and Volume Properties
Accessible surface: 669.643	Positive charged surface: 454.617	Negative charged surface: 211.401	Volume: 377.125
Hydrophobic surface: 567.898	Hydrophilic surface: 101.745

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	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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Ions/Tautomers related molecules

MMs00931819
CHEMDIV-ZINC04192577