MMsINC Database Search


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MMsINC code: MMs03339493

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)=52.7552 kcal/mol

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

Topological Properties
Globularity: 0.144145	Sterimol/B1: 2.32933	Sterimol/B2: 4.02879	Sterimol/B3: 5.43768
Sterimol/B4: 5.46253	Sterimol/L: 13.0407

Surface and Volume Properties
Accessible surface: 462.252	Positive charged surface: 234.193	Negative charged surface: 218.814	Volume: 245
Hydrophobic surface: 371.612	Hydrophilic surface: 90.64

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:

MMs03339492
PUBCHEM-ZINC05663436