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MMsINC code: MMs02864754

Type: Neutral
Formula: C₁₅H₁₅NO₂

SMILES:

OC(=O)C(CCc1ncccc1)c1ccccc1

InChI:

InChI=1/C15H15NO2/c17-15(18)14(12-6-2-1-3-7-12)10-9-13-8-4-5-11-16-13/h1-8,11,14H,9-10H2,(H,17,18)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.5719 kcal/mol

Physical Properties
Molecular Weight: 241.29 g/mol	logS: -2.21623	SlogP: 2.88257	Reactive groups: 0

Topological Properties
Globularity: 0.105425	Sterimol/B1: 3.16371	Sterimol/B2: 3.47629	Sterimol/B3: 4.20604
Sterimol/B4: 6.52446	Sterimol/L: 14.1316

Surface and Volume Properties
Accessible surface: 483.797	Positive charged surface: 300.962	Negative charged surface: 182.836	Volume: 242.25
Hydrophobic surface: 398.174	Hydrophilic surface: 85.623

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

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

MMs02864755
PUBCHEM-ZINC02045680