MMsINC Database Search


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MMsINC code: MMs02196672

Type: Tautomer
Formula: C₁₉H₁₈ClNO₄

SMILES:

Clc1ccc(cc1NC(=O)\C=C(/O)\c1ccccc1)C(OC(C)C)=O

InChI:

InChI=1/C19H18ClNO4/c1-12(2)25-19(24)14-8-9-15(20)16(10-14)21-18(23)11-17(22)13-6-4-3-5-7-13/h3-12,22H,1-2H3,(H,21,23)/b17-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.1342 kcal/mol

Physical Properties
Molecular Weight: 359.809 g/mol	logS: -5.30521	SlogP: 4.4428	Reactive groups: 0

Topological Properties
Globularity: 0.0184371	Sterimol/B1: 2.43112	Sterimol/B2: 3.48135	Sterimol/B3: 4.10302
Sterimol/B4: 7.7197	Sterimol/L: 19.278

Surface and Volume Properties
Accessible surface: 640.04	Positive charged surface: 339.959	Negative charged surface: 300.081	Volume: 328.875
Hydrophobic surface: 498.958	Hydrophilic surface: 141.082

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs02196669
NANOSIN-ZINC01510630