MMsINC Database Search


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MMsINC code: MMs01876318

Type: Ionized
Formula: C₁₉H₁₄NO₅-

SMILES:

O=C1/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/h2-10,16,21H,1H3,(H,24,25)/p-1/b15-11+/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.1617 kcal/mol

Physical Properties
Molecular Weight: 336.323 g/mol	logS: -4.15577	SlogP: 1.6346	Reactive groups: 1

Topological Properties
Globularity: 0.174374	Sterimol/B1: 2.27716	Sterimol/B2: 3.10978	Sterimol/B3: 5.00112
Sterimol/B4: 8.42019	Sterimol/L: 15.1677

Surface and Volume Properties
Accessible surface: 552.666	Positive charged surface: 260.339	Negative charged surface: 292.327	Volume: 307.5
Hydrophobic surface: 360.757	Hydrophilic surface: 191.909

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:

MMs01876310
IBS-ZINC04037891