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MMsINC code: MMs00931797

Type: Ionized
Formula: C₂₁H₂₁N₂O₄-

SMILES:

O(C)c1ccc(cc1N(C(=O)Cc1c2c(n(C)c1C(=O)[O-])cccc2)C)C

InChI:

InChI=1/C21H22N2O4/c1-13-9-10-18(27-4)17(11-13)22(2)19(24)12-15-14-7-5-6-8-16(14)23(3)20(15)21(25)26/h5-11H,12H2,1-4H3,(H,25,26)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.9439 kcal/mol

Physical Properties
Molecular Weight: 365.409 g/mol	logS: -4.40133	SlogP: 2.42349	Reactive groups: 0

Topological Properties
Globularity: 0.108096	Sterimol/B1: 2.45951	Sterimol/B2: 2.66936	Sterimol/B3: 5.36343
Sterimol/B4: 8.58705	Sterimol/L: 15.0664

Surface and Volume Properties
Accessible surface: 603.996	Positive charged surface: 395.245	Negative charged surface: 204.181	Volume: 357
Hydrophobic surface: 522.869	Hydrophilic surface: 81.127

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Parent related molecule:

MMs00931796
CHEMDIV-ZINC04192564