MMsINC Database Search


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MMsINC code: MMs00807802

Type: Tautomer
Formula: C₁₉H₁₄ClNO₅

SMILES:

Clc1ccc(cc1)C1N(C(=O)C(O)=C1C(=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/h2-9,16,23H,1H3,(H,25,26)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.3841 kcal/mol

Physical Properties
Molecular Weight: 371.776 g/mol	logS: -4.62961	SlogP: 3.6227	Reactive groups: 1

Topological Properties
Globularity: 0.136966	Sterimol/B1: 2.49584	Sterimol/B2: 5.0198	Sterimol/B3: 5.6005
Sterimol/B4: 7.16652	Sterimol/L: 15.0535

Surface and Volume Properties
Accessible surface: 558.677	Positive charged surface: 268.354	Negative charged surface: 290.323	Volume: 319.25
Hydrophobic surface: 353.458	Hydrophilic surface: 205.219

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	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:

MMs00807801
CHEMBRIDGE-ZINC04870812