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MMsINC code: MMs00931799

Type: Ionized
Formula: C₂₂H₂₃N₂O₄-

SMILES:

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

InChI:

InChI=1/C22H24N2O4/c1-4-24(15-10-12-16(13-11-15)28-5-2)20(25)14-18-17-8-6-7-9-19(17)23(3)21(18)22(26)27/h6-13H,4-5,14H2,1-3H3,(H,26,27)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.9374 kcal/mol

Physical Properties
Molecular Weight: 379.436 g/mol	logS: -4.58183	SlogP: 2.89527	Reactive groups: 0

Topological Properties
Globularity: 0.117694	Sterimol/B1: 2.57115	Sterimol/B2: 4.15468	Sterimol/B3: 6.60235
Sterimol/B4: 7.51859	Sterimol/L: 18.849

Surface and Volume Properties
Accessible surface: 647.087	Positive charged surface: 411.137	Negative charged surface: 232.206	Volume: 374.75
Hydrophobic surface: 516.345	Hydrophilic surface: 130.742

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:

MMs00931798
CHEMDIV-ZINC04192566