MMsINC Database Search


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MMsINC code: MMs01759057

Type: Neutral
Formula: C₂₃H₂₂N₂O₆

SMILES:

O(C(=O)c1cnc2c(cc(cc2)C(OCC)=O)c1Nc1cc(ccc1)C(OC)=O)CC

InChI:

InChI=1/C23H22N2O6/c1-4-30-22(27)15-9-10-19-17(12-15)20(18(13-24-19)23(28)31-5-2)25-16-8-6-7-14(11-16)21(26)29-3/h6-13H,4-5H2,1-3H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.432 kcal/mol

Physical Properties
Molecular Weight: 422.437 g/mol	logS: -5.39335	SlogP: 4.1184	Reactive groups: 0

Topological Properties
Globularity: 0.0633786	Sterimol/B1: 3.06466	Sterimol/B2: 4.92774	Sterimol/B3: 5.7325
Sterimol/B4: 9.62508	Sterimol/L: 18.8896

Surface and Volume Properties
Accessible surface: 735.127	Positive charged surface: 516.586	Negative charged surface: 215.855	Volume: 395.75
Hydrophobic surface: 550.404	Hydrophilic surface: 184.723

Pharmacophoric Properties
Hydrogen bond donors: 1	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.