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MMsINC code: MMs03186665

Type: Neutral
Formula: C₁₆H₂₂N₂O₅

SMILES:

o1c2cc(n(c2cc1C)C(C)C)C(OCC(=O)NCCOC)=O

InChI:

InChI=1/C16H22N2O5/c1-10(2)18-12-7-11(3)23-14(12)8-13(18)16(20)22-9-15(19)17-5-6-21-4/h7-8,10H,5-6,9H2,1-4H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.1855 kcal/mol

Physical Properties
Molecular Weight: 322.361 g/mol	logS: -2.95391	SlogP: 2.13852	Reactive groups: 0

Topological Properties
Globularity: 0.0300525	Sterimol/B1: 3.24167	Sterimol/B2: 4.00221	Sterimol/B3: 4.4414
Sterimol/B4: 4.73685	Sterimol/L: 19.7652

Surface and Volume Properties
Accessible surface: 611.234	Positive charged surface: 440.498	Negative charged surface: 170.735	Volume: 311.25
Hydrophobic surface: 473.104	Hydrophilic surface: 138.13

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.