MMsINC Database Search


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MMsINC code: MMs01876311

Type: Tautomer
Formula: C₁₉H₁₅NO₅

SMILES:

OC1=C(C(=O)C)C(N(C1=O)c1ccc(cc1)C(O)=O)c1ccccc1

InChI:

InChI=1/C19H15NO5/c1-11(21)15-16(12-5-3-2-4-6-12)20(18(23)17(15)22)14-9-7-13(8-10-14)19(24)25/h2-10,16,22H,1H3,(H,24,25)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.6778 kcal/mol

Physical Properties
Molecular Weight: 337.331 g/mol	logS: -3.89532	SlogP: 2.9693	Reactive groups: 1

Topological Properties
Globularity: 0.139079	Sterimol/B1: 2.11422	Sterimol/B2: 5.27749	Sterimol/B3: 5.89706
Sterimol/B4: 5.99185	Sterimol/L: 14.4398

Surface and Volume Properties
Accessible surface: 536.06	Positive charged surface: 290.908	Negative charged surface: 245.152	Volume: 303.125
Hydrophobic surface: 328.368	Hydrophilic surface: 207.692

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:

MMs01876310
IBS-ZINC04037891