MMsINC Database Search


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MMsINC code: MMs01826386

Type: Ionized
Formula: C₁₆H₁₄NO₂-

SMILES:

O=C([O-])CCc1cc2c3c(n(c2cc1)C)cccc3

InChI:

InChI=1/C16H15NO2/c1-17-14-5-3-2-4-12(14)13-10-11(6-8-15(13)17)7-9-16(18)19/h2-6,8,10H,7,9H2,1H3,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.3501 kcal/mol

Physical Properties
Molecular Weight: 252.293 g/mol	logS: -3.58871	SlogP: 2.37317	Reactive groups: 0

Topological Properties
Globularity: 0.036754	Sterimol/B1: 2.25382	Sterimol/B2: 2.94845	Sterimol/B3: 3.25508
Sterimol/B4: 7.71515	Sterimol/L: 14.8916

Surface and Volume Properties
Accessible surface: 486.332	Positive charged surface: 266.573	Negative charged surface: 207.528	Volume: 249.625
Hydrophobic surface: 387.366	Hydrophilic surface: 98.966

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:

MMs01826385
IBS-ZINC02296242