MMsINC Database Search


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MMsINC code: MMs02442564

Type: Tautomer
Formula: C₁₈H₁₅NO₂

SMILES:

O=C(\C=C(\O)/c1c2c([nH]c1-c1ccccc1)cccc2)C

InChI:

InChI=1/C18H15NO2/c1-12(20)11-16(21)17-14-9-5-6-10-15(14)19-18(17)13-7-3-2-4-8-13/h2-11,19,21H,1H3/b16-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.4735 kcal/mol

Physical Properties
Molecular Weight: 277.323 g/mol	logS: -4.56213	SlogP: 4.3228	Reactive groups: 1

Topological Properties
Globularity: 0.120921	Sterimol/B1: 2.11662	Sterimol/B2: 2.1825	Sterimol/B3: 5.27668
Sterimol/B4: 8.80316	Sterimol/L: 13.8118

Surface and Volume Properties
Accessible surface: 505.126	Positive charged surface: 285.387	Negative charged surface: 216.699	Volume: 275.25
Hydrophobic surface: 431.177	Hydrophilic surface: 73.949

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 0	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:

MMs02442563
NCID-ZINC05114145