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MMsINC code: MMs00703433

Type: Neutral
Formula: C₂₁H₁₆ClNO₅

SMILES:

Clc1cc(N2C(C)=C(C(OC)=O)\C(=C/c3ccc(cc3)C(O)=O)\C2=O)ccc1

InChI:

InChI=1/C21H16ClNO5/c1-12-18(21(27)28-2)17(10-13-6-8-14(9-7-13)20(25)26)19(24)23(12)16-5-3-4-15(22)11-16/h3-11H,1-2H3,(H,25,26)/b17-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.196 kcal/mol

Physical Properties
Molecular Weight: 397.814 g/mol	logS: -5.61331	SlogP: 3.9154	Reactive groups: 0

Topological Properties
Globularity: 0.0680661	Sterimol/B1: 3.2351	Sterimol/B2: 4.50686	Sterimol/B3: 6.23297
Sterimol/B4: 7.98993	Sterimol/L: 15.2788

Surface and Volume Properties
Accessible surface: 641.672	Positive charged surface: 353.795	Negative charged surface: 287.877	Volume: 355.25
Hydrophobic surface: 499.064	Hydrophilic surface: 142.608

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

MMs00703434
CHEMBRIDGE-ZINC02174717