MMsINC Database Search


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MMsINC code: MMs01511007

Type: Neutral
Formula: C₂₀H₂₂N₂O₅

SMILES:

Oc1cc(ccc1)C(OCC(=O)N(CC(=O)Nc1ccccc1CC)C)=O

InChI:

InChI=1/C20H22N2O5/c1-3-14-7-4-5-10-17(14)21-18(24)12-22(2)19(25)13-27-20(26)15-8-6-9-16(23)11-15/h4-11,23H,3,12-13H2,1-2H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.205 kcal/mol

Physical Properties
Molecular Weight: 370.405 g/mol	logS: -4.14336	SlogP: 2.20847	Reactive groups: 0

Topological Properties
Globularity: 0.0831472	Sterimol/B1: 2.55206	Sterimol/B2: 4.24553	Sterimol/B3: 6.20501
Sterimol/B4: 7.32584	Sterimol/L: 19.4483

Surface and Volume Properties
Accessible surface: 669.199	Positive charged surface: 424.143	Negative charged surface: 245.056	Volume: 352.75
Hydrophobic surface: 500.338	Hydrophilic surface: 168.861

Pharmacophoric Properties
Hydrogen bond donors: 2	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.