MMsINC Database Search


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MMsINC code: MMs02642469

Type: Neutral
Formula: C₁₅H₁₅NO₂

SMILES:

o1cccc1CNC(=O)\C=C\c1ccc(cc1)C

InChI:

InChI=1/C15H15NO2/c1-12-4-6-13(7-5-12)8-9-15(17)16-11-14-3-2-10-18-14/h2-10H,11H2,1H3,(H,16,17)/b9-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.973 kcal/mol

Physical Properties
Molecular Weight: 241.29 g/mol	logS: -4.03022	SlogP: 3.18402	Reactive groups: 0

Topological Properties
Globularity: 0.0211888	Sterimol/B1: 2.64477	Sterimol/B2: 3.05645	Sterimol/B3: 3.43856
Sterimol/B4: 5.47453	Sterimol/L: 16.9881

Surface and Volume Properties
Accessible surface: 512.619	Positive charged surface: 272.386	Negative charged surface: 240.234	Volume: 247.25
Hydrophobic surface: 441.85	Hydrophilic surface: 70.769

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.