MMsINC Database Search


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MMsINC code: MMs02369556

Type: Ionized
Formula: C₂₂H₁₇O₄-

SMILES:

O(C(=O)c1ccccc1C(=O)[O-])CC(c1ccccc1)c1ccccc1

InChI:

InChI=1/C22H18O4/c23-21(24)18-13-7-8-14-19(18)22(25)26-15-20(16-9-3-1-4-10-16)17-11-5-2-6-12-17/h1-14,20H,15H2,(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.5176 kcal/mol

Physical Properties
Molecular Weight: 345.374 g/mol	logS: -5.46829	SlogP: 3.039	Reactive groups: 0

Topological Properties
Globularity: 0.12339	Sterimol/B1: 3.63044	Sterimol/B2: 3.679	Sterimol/B3: 4.02445
Sterimol/B4: 8.38177	Sterimol/L: 16.1186

Surface and Volume Properties
Accessible surface: 607.268	Positive charged surface: 312.229	Negative charged surface: 295.038	Volume: 336.75
Hydrophobic surface: 501.724	Hydrophilic surface: 105.544

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Parent related molecule:

MMs02369555
NCID-ZINC01765682