MMsINC Database Search


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MMsINC code: MMs00136478

Type: Ionized
Formula: C₁₆H₁₆NO₂-

SMILES:

O=C([O-])CCc1n(CC=C)c(cc1)-c1ccccc1

InChI:

InChI=1/C16H17NO2/c1-2-12-17-14(9-11-16(18)19)8-10-15(17)13-6-4-3-5-7-13/h2-8,10H,1,9,11-12H2,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.4894 kcal/mol

Physical Properties
Molecular Weight: 254.309 g/mol	logS: -2.93968	SlogP: 2.28997	Reactive groups: 0

Topological Properties
Globularity: 0.113222	Sterimol/B1: 2.33902	Sterimol/B2: 3.38192	Sterimol/B3: 3.49172
Sterimol/B4: 7.48124	Sterimol/L: 14.8434

Surface and Volume Properties
Accessible surface: 493.135	Positive charged surface: 277.333	Negative charged surface: 215.801	Volume: 262.125
Hydrophobic surface: 347.574	Hydrophilic surface: 145.561

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:

MMs00136477
ASINEX-ZINC00470754