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MMsINC code: MMs03096725

Type: Ionized
Formula: C₂₂H₁₇NO₄-2

SMILES:

O=C([O-])CCC1(c2c(-c3nc4c(cc13)cccc4)cccc2)CCC(=O)[O-]

InChI:

InChI=1/C22H19NO4/c24-19(25)9-11-22(12-10-20(26)27)16-7-3-2-6-15(16)21-17(22)13-14-5-1-4-8-18(14)23-21/h1-8,13H,9-12H2,(H,24,25)(H,26,27)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.5773 kcal/mol

Physical Properties
Molecular Weight: 359.381 g/mol	logS: -4.95511	SlogP: 1.5615	Reactive groups: 0

Topological Properties
Globularity: 0.442251	Sterimol/B1: 5.07935	Sterimol/B2: 5.15755	Sterimol/B3: 6.01828
Sterimol/B4: 6.33855	Sterimol/L: 13.7054

Surface and Volume Properties
Accessible surface: 586.342	Positive charged surface: 287.134	Negative charged surface: 294.179	Volume: 336.875
Hydrophobic surface: 376.573	Hydrophilic surface: 209.769

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 4	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:

MMs03096724
PUBCHEM-ZINC04181370