MMsINC Database Search


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MMsINC code: MMs01236122

Type: Neutral
Formula: C₁₉H₁₆N₂O₅

SMILES:

O=C1N(C(C(OCC(=O)Nc2ccccc2)=O)C)C(=O)c2c1cccc2

InChI:

InChI=1/C19H16N2O5/c1-12(21-17(23)14-9-5-6-10-15(14)18(21)24)19(25)26-11-16(22)20-13-7-3-2-4-8-13/h2-10,12H,11H2,1H3,(H,20,22)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.8203 kcal/mol

Physical Properties
Molecular Weight: 352.346 g/mol	logS: -4.66654	SlogP: 1.853	Reactive groups: 0

Topological Properties
Globularity: 0.0345992	Sterimol/B1: 2.10794	Sterimol/B2: 2.37217	Sterimol/B3: 5.12255
Sterimol/B4: 5.61664	Sterimol/L: 20.3003

Surface and Volume Properties
Accessible surface: 610.993	Positive charged surface: 346.753	Negative charged surface: 264.24	Volume: 319.5
Hydrophobic surface: 452.022	Hydrophilic surface: 158.971

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

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Ions/Tautomers related molecules: no related molecules available.