MMsINC Database Search


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MMsINC code: MMs00988643

Type: Neutral
Formula: C₁₆H₁₆N₂O₅

SMILES:

o1c2cc(n(c2cc1C)CC(=O)NCc1occc1)C(OC)=O

InChI:

InChI=1/C16H16N2O5/c1-10-6-12-14(23-10)7-13(16(20)21-2)18(12)9-15(19)17-8-11-4-3-5-22-11/h3-7H,8-9H2,1-2H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.7916 kcal/mol

Physical Properties
Molecular Weight: 316.313 g/mol	logS: -3.67632	SlogP: 2.77152	Reactive groups: 0

Topological Properties
Globularity: 0.0435442	Sterimol/B1: 2.33679	Sterimol/B2: 3.09263	Sterimol/B3: 3.30797
Sterimol/B4: 9.64201	Sterimol/L: 15.9768

Surface and Volume Properties
Accessible surface: 578.929	Positive charged surface: 356.385	Negative charged surface: 222.545	Volume: 290.25
Hydrophobic surface: 473.363	Hydrophilic surface: 105.566

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.