MMsINC Database Search


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MMsINC code: MMs00844766

Type: Ionized
Formula: C₁₆H₁₃O₂-

SMILES:

O=C([O-])\C=C(\C=C\c1cc2c(cc1)cccc2)/C

InChI:

InChI=1/C16H14O2/c1-12(10-16(17)18)6-7-13-8-9-14-4-2-3-5-15(14)11-13/h2-11H,1H3,(H,17,18)/p-1/b7-6+,12-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.4857 kcal/mol

Physical Properties
Molecular Weight: 237.278 g/mol	logS: -5.46155	SlogP: 2.5492	Reactive groups: 0

Topological Properties
Globularity: 0.0220505	Sterimol/B1: 2.16695	Sterimol/B2: 2.50409	Sterimol/B3: 3.68302
Sterimol/B4: 6.27461	Sterimol/L: 15.2785

Surface and Volume Properties
Accessible surface: 479.443	Positive charged surface: 230.445	Negative charged surface: 237.587	Volume: 244.125
Hydrophobic surface: 379.023	Hydrophilic surface: 100.42

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

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Parent related molecule:

MMs00844765
CHEMDIV-ZINC00231442