MMsINC Database Search


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MMsINC code: MMs01436150

Type: Neutral
Formula: C₂₀H₂₂N₂O₅

SMILES:

O(CC)c1ccccc1C(=O)NCC(OCC(=O)Nc1ccc(cc1)C)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.163 kcal/mol

Physical Properties
Molecular Weight: 370.405 g/mol	logS: -4.78712	SlogP: 2.30542	Reactive groups: 1

Topological Properties
Globularity: 0.00775285	Sterimol/B1: 1.969	Sterimol/B2: 2.53435	Sterimol/B3: 2.96538
Sterimol/B4: 8.8122	Sterimol/L: 21.658

Surface and Volume Properties
Accessible surface: 686.176	Positive charged surface: 442.155	Negative charged surface: 244.021	Volume: 356.375
Hydrophobic surface: 531.442	Hydrophilic surface: 154.734

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.