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MMsINC code: MMs02283344

Type: Neutral
Formula: C₁₉H₂₀N₂O₅

SMILES:

O(Cc1ccccc1)C(=O)NCC(=O)Nc1ccc(cc1)CCC(O)=O

InChI:

InChI=1/C19H20N2O5/c22-17(12-20-19(25)26-13-15-4-2-1-3-5-15)21-16-9-6-14(7-10-16)8-11-18(23)24/h1-7,9-10H,8,11-13H2,(H,20,25)(H,21,22)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.7531 kcal/mol

Physical Properties
Molecular Weight: 356.378 g/mol	logS: -3.51705	SlogP: 2.83507	Reactive groups: 0

Topological Properties
Globularity: 0.0257168	Sterimol/B1: 2.27685	Sterimol/B2: 3.54648	Sterimol/B3: 3.94883
Sterimol/B4: 6.45349	Sterimol/L: 22.497

Surface and Volume Properties
Accessible surface: 666.376	Positive charged surface: 404.113	Negative charged surface: 262.264	Volume: 334.5
Hydrophobic surface: 447.106	Hydrophilic surface: 219.27

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

MMs02283345
NCID-ZINC01641370