MMsINC Database Search


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MMsINC code: MMs01584301

Type: Neutral
Formula: C₂₀H₂₂N₂O₅

SMILES:

Oc1ccccc1C(OCC(=O)NCC(=O)Nc1c(cc(cc1C)C)C)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.811 kcal/mol

Physical Properties
Molecular Weight: 370.405 g/mol	logS: -4.36852	SlogP: 2.22916	Reactive groups: 0

Topological Properties
Globularity: 0.0275404	Sterimol/B1: 2.74171	Sterimol/B2: 2.88483	Sterimol/B3: 4.50533
Sterimol/B4: 5.83284	Sterimol/L: 21.9686

Surface and Volume Properties
Accessible surface: 673.707	Positive charged surface: 422.769	Negative charged surface: 250.938	Volume: 352.75
Hydrophobic surface: 512.074	Hydrophilic surface: 161.633

Pharmacophoric Properties
Hydrogen bond donors: 3	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.