MMsINC Database Search


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MMsINC code: MMs00807816

Type: Ionized
Formula: C₁₉H₁₃ClNO₅-

SMILES:

Clc1ccc(cc1)C\1N(C(=O)C(=O)/C/1=C(/O)\C)c1cc(ccc1)C(=O)[O-]

InChI:

InChI=1/C19H14ClNO5/c1-10(22)15-16(11-5-7-13(20)8-6-11)21(18(24)17(15)23)14-4-2-3-12(9-14)19(25)26/h2-9,16,22H,1H3,(H,25,26)/p-1/b15-10-/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.4663 kcal/mol

Physical Properties
Molecular Weight: 370.768 g/mol	logS: -4.89006	SlogP: 2.288	Reactive groups: 1

Topological Properties
Globularity: 0.207458	Sterimol/B1: 2.80506	Sterimol/B2: 4.51917	Sterimol/B3: 5.97138
Sterimol/B4: 7.60499	Sterimol/L: 14.519

Surface and Volume Properties
Accessible surface: 566.769	Positive charged surface: 233.267	Negative charged surface: 333.501	Volume: 320.875
Hydrophobic surface: 359.223	Hydrophilic surface: 207.546

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs00807809
CHEMBRIDGE-ZINC04870813