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MMsINC code: MMs00915686

Type: Ionized
Formula: C₂₀H₁₉N₂O₄-

SMILES:

O(CC)c1ccc(NC(=O)Cc2c3c(n(C)c2C(=O)[O-])cccc3)cc1

InChI:

InChI=1/C20H20N2O4/c1-3-26-14-10-8-13(9-11-14)21-18(23)12-16-15-6-4-5-7-17(15)22(2)19(16)20(24)25/h4-11H,3,12H2,1-2H3,(H,21,23)(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.4554 kcal/mol

Physical Properties
Molecular Weight: 351.382 g/mol	logS: -4.36061	SlogP: 2.48087	Reactive groups: 0

Topological Properties
Globularity: 0.0681993	Sterimol/B1: 2.70916	Sterimol/B2: 4.88393	Sterimol/B3: 5.04377
Sterimol/B4: 5.36283	Sterimol/L: 18.2583

Surface and Volume Properties
Accessible surface: 602.299	Positive charged surface: 367.643	Negative charged surface: 230.106	Volume: 332.75
Hydrophobic surface: 487.804	Hydrophilic surface: 114.495

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs00915685
CHEMDIV-ZINC03660301