MMsINC Database Search


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MMsINC code: MMs03542756

Type: Ionized
Formula: C₂₃H₂₁O₄-

SMILES:

O(CCOCC(=O)[O-])c1cc(Cc2ccccc2)c(cc1)-c1ccccc1

InChI:

InChI=1/C23H22O4/c24-23(25)17-26-13-14-27-21-11-12-22(19-9-5-2-6-10-19)20(16-21)15-18-7-3-1-4-8-18/h1-12,16H,13-15,17H2,(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.037 kcal/mol

Physical Properties
Molecular Weight: 361.417 g/mol	logS: -6.37695	SlogP: 3.08967	Reactive groups: 0

Topological Properties
Globularity: 0.0810236	Sterimol/B1: 2.4036	Sterimol/B2: 3.06312	Sterimol/B3: 5.09317
Sterimol/B4: 8.63993	Sterimol/L: 18.2502

Surface and Volume Properties
Accessible surface: 651.379	Positive charged surface: 400.447	Negative charged surface: 250.371	Volume: 363.5
Hydrophobic surface: 542.24	Hydrophilic surface: 109.139

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Parent related molecule:

MMs03542755
PUBCHEM-ZINC06096646