MMsINC Database Search


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MMsINC code: MMs00690535

Type: Neutral
Formula: C₁₉H₁₆N₂O₅

SMILES:

O(C)c1cc(ccc1O)\C=C\1/C(=O)N(Cc2ccccc2)C(=O)NC/1=O

InChI:

InChI=1/C19H16N2O5/c1-26-16-10-13(7-8-15(16)22)9-14-17(23)20-19(25)21(18(14)24)11-12-5-3-2-4-6-12/h2-10,22H,11H2,1H3,(H,20,23,25)/b14-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.7381 kcal/mol

Physical Properties
Molecular Weight: 352.346 g/mol	logS: -4.16144	SlogP: 2.3292	Reactive groups: 0

Topological Properties
Globularity: 0.174953	Sterimol/B1: 1.969	Sterimol/B2: 4.00605	Sterimol/B3: 6.6352
Sterimol/B4: 7.08404	Sterimol/L: 14.5428

Surface and Volume Properties
Accessible surface: 577.005	Positive charged surface: 370.518	Negative charged surface: 206.487	Volume: 317.125
Hydrophobic surface: 400.071	Hydrophilic surface: 176.934

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

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Ions/Tautomers related molecules: no related molecules available.