MMsINC Database Search


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MMsINC code: MMs02249192

Type: Ionized
Formula: C₁₇H₁₁O₂-

SMILES:

O=C([O-])\C=C\c1cc2c(c3c(cc2)cccc3)cc1

InChI:

InChI=1/C17H12O2/c18-17(19)10-6-12-5-9-16-14(11-12)8-7-13-3-1-2-4-15(13)16/h1-11H,(H,18,19)/p-1/b10-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.8846 kcal/mol

Physical Properties
Molecular Weight: 247.273 g/mol	logS: -5.87631	SlogP: 2.7561	Reactive groups: 0

Topological Properties
Globularity: 0.00633266	Sterimol/B1: 2.41096	Sterimol/B2: 2.44559	Sterimol/B3: 3.61493
Sterimol/B4: 5.16808	Sterimol/L: 16.0947

Surface and Volume Properties
Accessible surface: 477.923	Positive charged surface: 206.238	Negative charged surface: 246.401	Volume: 243.5
Hydrophobic surface: 368.465	Hydrophilic surface: 109.458

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:

MMs02249191
NCID-ZINC01594853