MMsINC Database Search


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MMsINC code: MMs02323751

Type: Ionized
Formula: C₂₁H₁₅O₂-

SMILES:

O=C([O-])c1ccccc1Cc1cc2Cc3c(-c2cc1)cccc3

InChI:

InChI=1/C21H16O2/c22-21(23)20-8-4-2-5-15(20)11-14-9-10-19-17(12-14)13-16-6-1-3-7-18(16)19/h1-10,12H,11,13H2,(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.5138 kcal/mol

Physical Properties
Molecular Weight: 299.349 g/mol	logS: -6.62837	SlogP: 3.21204	Reactive groups: 0

Topological Properties
Globularity: 0.104124	Sterimol/B1: 3.12515	Sterimol/B2: 4.28307	Sterimol/B3: 4.52604
Sterimol/B4: 5.26512	Sterimol/L: 16.0977

Surface and Volume Properties
Accessible surface: 547.882	Positive charged surface: 280.954	Negative charged surface: 256.398	Volume: 299.375
Hydrophobic surface: 467.429	Hydrophilic surface: 80.453

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:

MMs02323750
NCID-ZINC01691749