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MMsINC code: MMs00483712

Type: Neutral
Formula: C₁₉H₁₈N₂O₅

SMILES:

O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NCC(=O)NCC(O)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.0412 kcal/mol

Physical Properties
Molecular Weight: 354.362 g/mol	logS: -4.26105	SlogP: 1.7259	Reactive groups: 0

Topological Properties
Globularity: 0.0211287	Sterimol/B1: 2.55524	Sterimol/B2: 3.47058	Sterimol/B3: 3.78542
Sterimol/B4: 7.7974	Sterimol/L: 20.3848

Surface and Volume Properties
Accessible surface: 631.389	Positive charged surface: 373.704	Negative charged surface: 247.671	Volume: 326.875
Hydrophobic surface: 407.837	Hydrophilic surface: 223.552

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs00483713
BACHEM-ZINC02556583