MMsINC Database Search


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MMsINC code: MMs01608553

Type: Ionized
Formula: C₁₈H₁₂NO₂-

SMILES:

O=C([O-])c1cc(nc2c1cccc2)\C=C\c1ccccc1

InChI:

InChI=1/C18H13NO2/c20-18(21)16-12-14(11-10-13-6-2-1-3-7-13)19-17-9-5-4-8-15(16)17/h1-12H,(H,20,21)/p-1/b11-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.2107 kcal/mol

Physical Properties
Molecular Weight: 274.299 g/mol	logS: -4.60347	SlogP: 2.7687	Reactive groups: 0

Topological Properties
Globularity: 0.0161549	Sterimol/B1: 2.73982	Sterimol/B2: 2.93936	Sterimol/B3: 4.75917
Sterimol/B4: 5.62303	Sterimol/L: 16.3241

Surface and Volume Properties
Accessible surface: 515.134	Positive charged surface: 246.261	Negative charged surface: 263.584	Volume: 269
Hydrophobic surface: 414.496	Hydrophilic surface: 100.638

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs01608552
ENAMINE-ZINC05369703