MMsINC Database Search


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MMsINC code: MMs02253192

Type: Ionized
Formula: C₂₃H₁₇O₂-

SMILES:

O=C([O-])CC(c1c2c(ccc1)cccc2)c1c2c(ccc1)cccc2

InChI:

InChI=1/C23H18O2/c24-23(25)15-22(20-13-5-9-16-7-1-3-11-18(16)20)21-14-6-10-17-8-2-4-12-19(17)21/h1-14,22H,15H2,(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.2245 kcal/mol

Physical Properties
Molecular Weight: 325.387 g/mol	logS: -6.95634	SlogP: 4.2649	Reactive groups: 0

Topological Properties
Globularity: 0.274186	Sterimol/B1: 2.47909	Sterimol/B2: 4.71783	Sterimol/B3: 5.33435
Sterimol/B4: 8.60404	Sterimol/L: 13.3804

Surface and Volume Properties
Accessible surface: 551.034	Positive charged surface: 268.303	Negative charged surface: 268.088	Volume: 327.5
Hydrophobic surface: 472.468	Hydrophilic surface: 78.566

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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:

MMs02253191
NCID-ZINC01599990