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MMsINC code: MMs00883512

Type: Neutral
Formula: C₁₉H₂₂N₂O₅

SMILES:

O(C(=O)C1CCN(CC1)C(=O)Cc1c2c([nH]c1C(O)=O)cccc2)CC

InChI:

InChI=1/C19H22N2O5/c1-2-26-19(25)12-7-9-21(10-8-12)16(22)11-14-13-5-3-4-6-15(13)20-17(14)18(23)24/h3-6,12,20H,2,7-11H2,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.0878 kcal/mol

Physical Properties
Molecular Weight: 358.394 g/mol	logS: -2.94295	SlogP: 2.21027	Reactive groups: 0

Topological Properties
Globularity: 0.0621627	Sterimol/B1: 2.3479	Sterimol/B2: 4.96193	Sterimol/B3: 5.51022
Sterimol/B4: 5.84539	Sterimol/L: 19.1871

Surface and Volume Properties
Accessible surface: 621.978	Positive charged surface: 420.407	Negative charged surface: 197.831	Volume: 335.375
Hydrophobic surface: 435.367	Hydrophilic surface: 186.611

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

MMs00883513
CHEMDIV-ZINC02601927