MMsINC Database Search


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MMsINC code: MMs01715897

Type: Neutral
Formula: C₂₀H₁₈N₂O₅

SMILES:

O(C)c1ccc(cc1)C(=O)NCC(OCC(=O)c1c2c([nH]c1)cccc2)=O

InChI:

InChI=1/C20H18N2O5/c1-26-14-8-6-13(7-9-14)20(25)22-11-19(24)27-12-18(23)16-10-21-17-5-3-2-4-15(16)17/h2-10,21H,11-12H2,1H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.0625 kcal/mol

Physical Properties
Molecular Weight: 366.373 g/mol	logS: -4.37871	SlogP: 2.3324	Reactive groups: 1

Topological Properties
Globularity: 0.00292921	Sterimol/B1: 2.34451	Sterimol/B2: 2.37523	Sterimol/B3: 2.3847
Sterimol/B4: 6.84195	Sterimol/L: 22.6303

Surface and Volume Properties
Accessible surface: 656.029	Positive charged surface: 388.652	Negative charged surface: 261.831	Volume: 338.625
Hydrophobic surface: 475.628	Hydrophilic surface: 180.401

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.