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MMsINC code: MMs00629085

Type: Tautomer
Formula: C₁₆H₁₆ClNO₄

SMILES:

Clc1cc(OC)c(NC(=O)\C=C/c2oc(cc2)C)cc1OC

InChI:

InChI=1/C16H16ClNO4/c1-10-4-5-11(22-10)6-7-16(19)18-13-9-14(20-2)12(17)8-15(13)21-3/h4-9H,1-3H3,(H,18,19)/b7-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.711 kcal/mol

Physical Properties
Molecular Weight: 321.76 g/mol	logS: -4.7607	SlogP: 3.91052	Reactive groups: 0

Topological Properties
Globularity: 0.139194	Sterimol/B1: 2.30989	Sterimol/B2: 4.42361	Sterimol/B3: 5.99355
Sterimol/B4: 6.44559	Sterimol/L: 13.8797

Surface and Volume Properties
Accessible surface: 551.032	Positive charged surface: 349.95	Negative charged surface: 201.082	Volume: 292.625
Hydrophobic surface: 508.7	Hydrophilic surface: 42.332

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

search links for this molecule:

Parent related molecule:

MMs00629084
CHEMBRIDGE-ZINC00475766