MMsINC Database Search


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MMsINC code: MMs02253176

Type: Ionized
Formula: C₂₂H₁₃O₃-

SMILES:

O=C(c1c2c(ccc1C(=O)[O-])cccc2)c1c2c(ccc1)cccc2

InChI:

InChI=1/C22H14O3/c23-21(18-11-5-8-14-6-1-3-9-16(14)18)20-17-10-4-2-7-15(17)12-13-19(20)22(24)25/h1-13H,(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.3272 kcal/mol

Physical Properties
Molecular Weight: 325.343 g/mol	logS: -7.4433	SlogP: 3.5875	Reactive groups: 0

Topological Properties
Globularity: 0.159736	Sterimol/B1: 3.48227	Sterimol/B2: 4.63536	Sterimol/B3: 5.60048
Sterimol/B4: 5.8026	Sterimol/L: 15.1225

Surface and Volume Properties
Accessible surface: 530.499	Positive charged surface: 244.52	Negative charged surface: 270.599	Volume: 310.75
Hydrophobic surface: 447.124	Hydrophilic surface: 83.375

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:

MMs02253175
NCID-ZINC01599975