MMsINC Database Search


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MMsINC code: MMs01482886

Type: Neutral
Formula: C₁₇H₁₆N₂O₅

SMILES:

Oc1cc(ccc1)C(OCC(=O)NC(=O)NCc1ccccc1)=O

InChI:

InChI=1/C17H16N2O5/c20-14-8-4-7-13(9-14)16(22)24-11-15(21)19-17(23)18-10-12-5-2-1-3-6-12/h1-9,20H,10-11H2,(H2,18,19,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.5524 kcal/mol

Physical Properties
Molecular Weight: 328.324 g/mol	logS: -3.57366	SlogP: 1.8414	Reactive groups: 0

Topological Properties
Globularity: 0.0217359	Sterimol/B1: 3.0771	Sterimol/B2: 3.61284	Sterimol/B3: 3.6543
Sterimol/B4: 5.04828	Sterimol/L: 20.9813

Surface and Volume Properties
Accessible surface: 609.32	Positive charged surface: 359.519	Negative charged surface: 249.801	Volume: 301.5
Hydrophobic surface: 410.831	Hydrophilic surface: 198.489

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.