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MMsINC code: MMs01474464

Type: Neutral
Formula: C₁₆H₁₈N₂O₅

SMILES:

o1nc(-c2ccccc2)c(C(OCC(=O)NCCOC)=O)c1C

InChI:

InChI=1/C16H18N2O5/c1-11-14(15(18-23-11)12-6-4-3-5-7-12)16(20)22-10-13(19)17-8-9-21-2/h3-7H,8-10H2,1-2H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.4356 kcal/mol

Physical Properties
Molecular Weight: 318.329 g/mol	logS: -3.43674	SlogP: 1.56942	Reactive groups: 0

Topological Properties
Globularity: 0.0418378	Sterimol/B1: 2.1772	Sterimol/B2: 3.55196	Sterimol/B3: 3.55578
Sterimol/B4: 10.3677	Sterimol/L: 16.4106

Surface and Volume Properties
Accessible surface: 600.827	Positive charged surface: 382.769	Negative charged surface: 218.058	Volume: 299.375
Hydrophobic surface: 484.583	Hydrophilic surface: 116.244

Pharmacophoric Properties
Hydrogen bond donors: 1	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.