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MMsINC code: MMs00959611

Type: Ionized
Formula: C₂₂H₂₃N₂O₄-

SMILES:

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

InChI:

InChI=1/C22H24N2O4/c1-3-13-24(15-9-11-16(12-10-15)28-4-2)20(25)14-18-17-7-5-6-8-19(17)23-21(18)22(26)27/h5-12,23H,3-4,13-14H2,1-2H3,(H,26,27)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.956 kcal/mol

Physical Properties
Molecular Weight: 379.436 g/mol	logS: -4.88959	SlogP: 2.91577	Reactive groups: 0

Topological Properties
Globularity: 0.0958244	Sterimol/B1: 2.01811	Sterimol/B2: 4.82533	Sterimol/B3: 5.48517
Sterimol/B4: 9.24009	Sterimol/L: 19.1316

Surface and Volume Properties
Accessible surface: 666.64	Positive charged surface: 403.63	Negative charged surface: 259.265	Volume: 372.875
Hydrophobic surface: 500.225	Hydrophilic surface: 166.415

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:

MMs00959610
CHEMDIV-ZINC04876300