MMsINC Database Search


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MMsINC code: MMs02318258

Type: Ionized
Formula: C₂₂H₁₉O₄-

SMILES:

O(C)c1ccc(cc1)C(O)(C(C(=O)[O-])c1ccccc1)c1ccccc1

InChI:

InChI=1/C22H20O4/c1-26-19-14-12-18(13-15-19)22(25,17-10-6-3-7-11-17)20(21(23)24)16-8-4-2-5-9-16/h2-15,20,25H,1H3,(H,23,24)/p-1/t20-,22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.5495 kcal/mol

Physical Properties
Molecular Weight: 347.39 g/mol	logS: -4.9344	SlogP: 2.7763	Reactive groups: 0

Topological Properties
Globularity: 0.239054	Sterimol/B1: 2.23649	Sterimol/B2: 3.33956	Sterimol/B3: 4.52199
Sterimol/B4: 9.93973	Sterimol/L: 13.5554

Surface and Volume Properties
Accessible surface: 580.708	Positive charged surface: 345.337	Negative charged surface: 235.37	Volume: 341.125
Hydrophobic surface: 496.299	Hydrophilic surface: 84.409

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

MMs02318257
NCID-ZINC01684994