MMsINC Database Search


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MMsINC code: MMs01493996

Type: Neutral
Formula: C₁₇H₁₆N₂O₆

SMILES:

Oc1cc(O)ccc1C(OCC(=O)NC(=O)NCc1ccccc1)=O

InChI:

InChI=1/C17H16N2O6/c20-12-6-7-13(14(21)8-12)16(23)25-10-15(22)19-17(24)18-9-11-4-2-1-3-5-11/h1-8,20-21H,9-10H2,(H2,18,19,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.3198 kcal/mol

Physical Properties
Molecular Weight: 344.323 g/mol	logS: -3.21171	SlogP: 1.547	Reactive groups: 0

Topological Properties
Globularity: 0.0214201	Sterimol/B1: 3.55991	Sterimol/B2: 3.60062	Sterimol/B3: 3.73008
Sterimol/B4: 4.88308	Sterimol/L: 21.2048

Surface and Volume Properties
Accessible surface: 622.733	Positive charged surface: 378.166	Negative charged surface: 244.567	Volume: 305
Hydrophobic surface: 386.559	Hydrophilic surface: 236.174

Pharmacophoric Properties
Hydrogen bond donors: 4	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.