MMsINC Database Search


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MMsINC code: MMs02963119

Type: Neutral
Formula: C₁₅H₁₁NO₂

SMILES:

Oc1ccc(cc1)\C=C\1/c2c(NC/1=O)cccc2

InChI:

InChI=1/C15H11NO2/c17-11-7-5-10(6-8-11)9-13-12-3-1-2-4-14(12)16-15(13)18/h1-9,17H,(H,16,18)/b13-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5856 kcal/mol

Physical Properties
Molecular Weight: 237.258 g/mol	logS: -3.63073	SlogP: 2.8849	Reactive groups: 0

Topological Properties
Globularity: 0.0281087	Sterimol/B1: 2.36254	Sterimol/B2: 2.55384	Sterimol/B3: 3.06916
Sterimol/B4: 5.39882	Sterimol/L: 14.9295

Surface and Volume Properties
Accessible surface: 447.958	Positive charged surface: 258.39	Negative charged surface: 189.568	Volume: 225.25
Hydrophobic surface: 335.304	Hydrophilic surface: 112.654

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Ions/Tautomers related molecules: no related molecules available.