MMsINC Database Search


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MMsINC code: MMs02328707

Type: Neutral
Formula: C₁₅H₁₁NO₂

SMILES:

Oc1ccc(cc1)/C(=C/c1ccc(O)cc1)/C#N

InChI:

InChI=1/C15H11NO2/c16-10-13(12-3-7-15(18)8-4-12)9-11-1-5-14(17)6-2-11/h1-9,17-18H/b13-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.1335 kcal/mol

Physical Properties
Molecular Weight: 237.258 g/mol	logS: -3.29522	SlogP: 3.16198	Reactive groups: 0

Topological Properties
Globularity: 0.0314018	Sterimol/B1: 2.77895	Sterimol/B2: 3.08043	Sterimol/B3: 3.89358
Sterimol/B4: 4.87043	Sterimol/L: 15.5345

Surface and Volume Properties
Accessible surface: 465.639	Positive charged surface: 254.682	Negative charged surface: 210.957	Volume: 231.75
Hydrophobic surface: 309.204	Hydrophilic surface: 156.435

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.