MMsINC Database Search


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MMsINC code: MMs03453738

Type: Ionized
Formula: C₁₆H₁₄NO₂-

SMILES:

O=C([O-])CCCn1c2c(c3c1cccc3)cccc2

InChI:

InChI=1/C16H15NO2/c18-16(19)10-5-11-17-14-8-3-1-6-12(14)13-7-2-4-9-15(13)17/h1-4,6-9H,5,10-11H2,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.3776 kcal/mol

Physical Properties
Molecular Weight: 252.293 g/mol	logS: -3.75545	SlogP: 2.591	Reactive groups: 0

Topological Properties
Globularity: 0.067245	Sterimol/B1: 2.94121	Sterimol/B2: 3.23719	Sterimol/B3: 3.75037
Sterimol/B4: 9.03291	Sterimol/L: 13.3918

Surface and Volume Properties
Accessible surface: 479.582	Positive charged surface: 246.592	Negative charged surface: 220.718	Volume: 249.875
Hydrophobic surface: 381.264	Hydrophilic surface: 98.318

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:

MMs03453737
PUBCHEM-ZINC05939954