MMsINC Database Search


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MMsINC code: MMs01481090

Type: Neutral
Formula: C₁₉H₁₈N₂O₅

SMILES:

Oc1ccc(cc1)C(OCC(=O)Nc1ccccc1C(=O)NC1CC1)=O

InChI:

InChI=1/C19H18N2O5/c22-14-9-5-12(6-10-14)19(25)26-11-17(23)21-16-4-2-1-3-15(16)18(24)20-13-7-8-13/h1-6,9-10,13,22H,7-8,11H2,(H,20,24)(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.156 kcal/mol

Physical Properties
Molecular Weight: 354.362 g/mol	logS: -4.0996	SlogP: 2.0799	Reactive groups: 0

Topological Properties
Globularity: 0.0173044	Sterimol/B1: 2.73191	Sterimol/B2: 3.12667	Sterimol/B3: 3.34805
Sterimol/B4: 8.11996	Sterimol/L: 19.7721

Surface and Volume Properties
Accessible surface: 641.561	Positive charged surface: 383.798	Negative charged surface: 257.763	Volume: 330.375
Hydrophobic surface: 439.727	Hydrophilic surface: 201.834

Pharmacophoric Properties
Hydrogen bond donors: 3	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.