MMsINC Database Search


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MMsINC code: MMs02175869

Type: Ionized
Formula: C₁₆H₁₃O₂-

SMILES:

O=C([O-])/C(=C\c1ccccc1)/Cc1ccccc1

InChI:

InChI=1/C16H14O2/c17-16(18)15(11-13-7-3-1-4-8-13)12-14-9-5-2-6-10-14/h1-11H,12H2,(H,17,18)/p-1/b15-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.4489 kcal/mol

Physical Properties
Molecular Weight: 237.278 g/mol	logS: -3.95951	SlogP: 2.06257	Reactive groups: 0

Topological Properties
Globularity: 0.137493	Sterimol/B1: 2.82105	Sterimol/B2: 3.42505	Sterimol/B3: 3.67319
Sterimol/B4: 7.31976	Sterimol/L: 12.58

Surface and Volume Properties
Accessible surface: 456.783	Positive charged surface: 242.656	Negative charged surface: 214.127	Volume: 245.625
Hydrophobic surface: 377.277	Hydrophilic surface: 79.506

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:

MMs02175867
MDPI-ZINC01628189