MMsINC Database Search


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MMsINC code: MMs03451851

Type: Neutral
Formula: C₁₅H₁₃NO₂

SMILES:

Oc1ccc(N)cc1C(=O)\C=C\c1ccccc1

InChI:

InChI=1/C15H13NO2/c16-12-7-9-15(18)13(10-12)14(17)8-6-11-4-2-1-3-5-11/h1-10,18H,16H2/b8-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.9183 kcal/mol

Physical Properties
Molecular Weight: 239.274 g/mol	logS: -3.32244	SlogP: 2.8705	Reactive groups: 1

Topological Properties
Globularity: 0.00152594	Sterimol/B1: 2.10814	Sterimol/B2: 2.22756	Sterimol/B3: 3.69933
Sterimol/B4: 5.55626	Sterimol/L: 14.7189

Surface and Volume Properties
Accessible surface: 480.041	Positive charged surface: 262.988	Negative charged surface: 217.053	Volume: 237.25
Hydrophobic surface: 344.863	Hydrophilic surface: 135.178

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.