MMsINC Database Search


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MMsINC code: MMs00305326

Type: Neutral
Formula: C₁₅H₂₀N₂O₅

SMILES:

O1CCCC1CNC(=O)C(=O)Nc1ccc(OC)cc1OC

InChI:

InChI=1/C15H20N2O5/c1-20-10-5-6-12(13(8-10)21-2)17-15(19)14(18)16-9-11-4-3-7-22-11/h5-6,8,11H,3-4,7,9H2,1-2H3,(H,16,18)(H,17,19)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.628 kcal/mol

Physical Properties
Molecular Weight: 308.334 g/mol	logS: -2.55532	SlogP: 0.9375	Reactive groups: 0

Topological Properties
Globularity: 0.01672	Sterimol/B1: 1.969	Sterimol/B2: 3.06607	Sterimol/B3: 3.12108
Sterimol/B4: 8.67748	Sterimol/L: 18.0824

Surface and Volume Properties
Accessible surface: 578.917	Positive charged surface: 452.787	Negative charged surface: 126.13	Volume: 288.5
Hydrophobic surface: 461.121	Hydrophilic surface: 117.796

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.