MMsINC Database Search


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MMsINC code: MMs03814098

Type: Neutral
Formula: C₁₉H₂₂N₂O₅

SMILES:

O(CC)c1cc(ccc1OCC)C(=O)NNC(=O)c1ccc(OC)cc1

InChI:

InChI=1/C19H22N2O5/c1-4-25-16-11-8-14(12-17(16)26-5-2)19(23)21-20-18(22)13-6-9-15(24-3)10-7-13/h6-12H,4-5H2,1-3H3,(H,20,22)(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.055 kcal/mol

Physical Properties
Molecular Weight: 358.394 g/mol	logS: -4.38896	SlogP: 2.5674	Reactive groups: 0

Topological Properties
Globularity: 0.00557044	Sterimol/B1: 2.37718	Sterimol/B2: 2.38363	Sterimol/B3: 2.54305
Sterimol/B4: 8.98914	Sterimol/L: 20.8841

Surface and Volume Properties
Accessible surface: 668.378	Positive charged surface: 439.008	Negative charged surface: 229.37	Volume: 339.25
Hydrophobic surface: 503.542	Hydrophilic surface: 164.836

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.