MMsINC Database Search


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MMsINC code: MMs00910393

Type: Neutral
Formula: C₂₀H₂₀N₂O₄

SMILES:

O(C)c1cc(ccc1OC)-c1nn(cc1C(OCC)=O)-c1ccccc1

InChI:

InChI=1/C20H20N2O4/c1-4-26-20(23)16-13-22(15-8-6-5-7-9-15)21-19(16)14-10-11-17(24-2)18(12-14)25-3/h5-13H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.99 kcal/mol

Physical Properties
Molecular Weight: 352.39 g/mol	logS: -4.74367	SlogP: 3.7332	Reactive groups: 0

Topological Properties
Globularity: 0.0475354	Sterimol/B1: 2.43329	Sterimol/B2: 3.17305	Sterimol/B3: 4.00127
Sterimol/B4: 12.122	Sterimol/L: 17.1751

Surface and Volume Properties
Accessible surface: 641.197	Positive charged surface: 434.471	Negative charged surface: 206.725	Volume: 341.625
Hydrophobic surface: 548.184	Hydrophilic surface: 93.013

Pharmacophoric Properties
Hydrogen bond donors: 0	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.