MMsINC Database Search


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MMsINC code: MMs01076985

Type: Ionized
Formula: C₂₂H₁₈NO₄-

SMILES:

O(c1ccccc1-c1ccccc1)c1ccc(NC(=O)CCC(=O)[O-])cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.0187 kcal/mol

Physical Properties
Molecular Weight: 360.389 g/mol	logS: -5.81619	SlogP: 3.6145	Reactive groups: 0

Topological Properties
Globularity: 0.0832834	Sterimol/B1: 2.47846	Sterimol/B2: 3.60968	Sterimol/B3: 5.02077
Sterimol/B4: 9.08152	Sterimol/L: 18.5989

Surface and Volume Properties
Accessible surface: 645.46	Positive charged surface: 356.575	Negative charged surface: 287.187	Volume: 350.125
Hydrophobic surface: 503.961	Hydrophilic surface: 141.499

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs01076984
CHEMSTAR-ZINC00993185