MMsINC Database Search


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MMsINC code: MMs02219063

Type: Neutral
Formula: C₁₅H₁₅NO₂

SMILES:

OC(C(C(=O)c1ccccc1)C)c1ncccc1

InChI:

InChI=1/C15H15NO2/c1-11(14(17)12-7-3-2-4-8-12)15(18)13-9-5-6-10-16-13/h2-11,15,18H,1H3/t11-,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.3897 kcal/mol

Physical Properties
Molecular Weight: 241.29 g/mol	logS: -2.23362	SlogP: 2.7295	Reactive groups: 0

Topological Properties
Globularity: 0.0556337	Sterimol/B1: 2.0558	Sterimol/B2: 3.75913	Sterimol/B3: 4.68237
Sterimol/B4: 4.83669	Sterimol/L: 14.5292

Surface and Volume Properties
Accessible surface: 468.07	Positive charged surface: 270.341	Negative charged surface: 197.729	Volume: 241
Hydrophobic surface: 391.822	Hydrophilic surface: 76.248

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.