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MMsINC code: MMs02549602

Type: Neutral
Formula: C₁₅H₁₅NO₂

SMILES:

OC(=O)C(Nc1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C15H15NO2/c1-11-7-9-12(10-8-11)14(15(17)18)16-13-5-3-2-4-6-13/h2-10,14,16H,1H3,(H,17,18)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.4925 kcal/mol

Physical Properties
Molecular Weight: 241.29 g/mol	logS: -3.419	SlogP: 3.32832	Reactive groups: 0

Topological Properties
Globularity: 0.088338	Sterimol/B1: 2.8249	Sterimol/B2: 3.19541	Sterimol/B3: 4.48495
Sterimol/B4: 5.42599	Sterimol/L: 15.0305

Surface and Volume Properties
Accessible surface: 482.924	Positive charged surface: 265.699	Negative charged surface: 217.226	Volume: 242.375
Hydrophobic surface: 394.592	Hydrophilic surface: 88.332

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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

MMs02549603
OAKWOOD-ZINC04244921