MMsINC Database Search


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MMsINC code: MMs00528170

Type: Neutral
Formula: C₁₅H₁₅NO₂

SMILES:

Oc1ccc(cc1)C(NC(=O)c1ccccc1)C

InChI:

InChI=1/C15H15NO2/c1-11(12-7-9-14(17)10-8-12)16-15(18)13-5-3-2-4-6-13/h2-11,17H,1H3,(H,16,18)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.9791 kcal/mol

Physical Properties
Molecular Weight: 241.29 g/mol	logS: -3.26417	SlogP: 2.9787	Reactive groups: 0

Topological Properties
Globularity: 0.0646609	Sterimol/B1: 2.13388	Sterimol/B2: 2.30264	Sterimol/B3: 4.65627
Sterimol/B4: 6.45151	Sterimol/L: 14.9244

Surface and Volume Properties
Accessible surface: 482.087	Positive charged surface: 269.175	Negative charged surface: 212.912	Volume: 242.125
Hydrophobic surface: 378.268	Hydrophilic surface: 103.819

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.