MMsINC Database Search


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MMsINC code: MMs00988617

Type: Neutral
Formula: C₁₇H₁₆N₂O₅

SMILES:

o1c2cc(n(c2cc1)CC(=O)Nc1ccccc1OC)C(OC)=O

InChI:

InChI=1/C17H16N2O5/c1-22-14-6-4-3-5-11(14)18-16(20)10-19-12-7-8-24-15(12)9-13(19)17(21)23-2/h3-9H,10H2,1-2H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.9368 kcal/mol

Physical Properties
Molecular Weight: 328.324 g/mol	logS: -3.7177	SlogP: 2.9346	Reactive groups: 0

Topological Properties
Globularity: 0.151924	Sterimol/B1: 2.49824	Sterimol/B2: 4.90526	Sterimol/B3: 6.53169
Sterimol/B4: 6.97027	Sterimol/L: 13.8895

Surface and Volume Properties
Accessible surface: 567.342	Positive charged surface: 376.103	Negative charged surface: 191.239	Volume: 298.625
Hydrophobic surface: 480.732	Hydrophilic surface: 86.61

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.