MMsINC Database Search


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MMsINC code: MMs03475084

Type: Neutral
Formula: C₁₆H₂₀N₂O₆

SMILES:

o1c2cc(n(c2cc1C)CC(=O)NCC(OCC)=O)C(OCC)=O

InChI:

InChI=1/C16H20N2O6/c1-4-22-15(20)8-17-14(19)9-18-11-6-10(3)24-13(11)7-12(18)16(21)23-5-2/h6-7H,4-5,8-9H2,1-3H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.6117 kcal/mol

Physical Properties
Molecular Weight: 336.344 g/mol	logS: -3.21944	SlogP: 1.66512	Reactive groups: 1

Topological Properties
Globularity: 0.04742	Sterimol/B1: 2.34211	Sterimol/B2: 3.93321	Sterimol/B3: 4.02908
Sterimol/B4: 8.5534	Sterimol/L: 17.1304

Surface and Volume Properties
Accessible surface: 611.289	Positive charged surface: 406.933	Negative charged surface: 204.356	Volume: 311.25
Hydrophobic surface: 436.014	Hydrophilic surface: 175.275

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.