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MMsINC code: MMs02235277

Type: Neutral
Formula: C₁₅H₁₅NO₂

SMILES:

OC(=O)c1ccccc1Nc1cc(ccc1)CC

InChI:

InChI=1/C15H15NO2/c1-2-11-6-5-7-12(10-11)16-14-9-4-3-8-13(14)15(17)18/h3-10,16H,2H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.0368 kcal/mol

Physical Properties
Molecular Weight: 241.29 g/mol	logS: -3.96374	SlogP: 3.69077	Reactive groups: 0

Topological Properties
Globularity: 0.11003	Sterimol/B1: 3.18554	Sterimol/B2: 3.4123	Sterimol/B3: 4.3769
Sterimol/B4: 6.04694	Sterimol/L: 14.3254

Surface and Volume Properties
Accessible surface: 463.721	Positive charged surface: 290.659	Negative charged surface: 173.062	Volume: 241.625
Hydrophobic surface: 348.822	Hydrophilic surface: 114.899

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02235278
NCID-ZINC01576785