MMsINC Database Search


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MMsINC code: MMs02996314

Type: Neutral
Formula: C₁₅H₁₅NO₂

SMILES:

Oc1cc(C)c(NC(=O)c2ccccc2)c(c1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.1096 kcal/mol

Physical Properties
Molecular Weight: 241.29 g/mol	logS: -3.31386	SlogP: 3.26134	Reactive groups: 0

Topological Properties
Globularity: 0.094518	Sterimol/B1: 2.09566	Sterimol/B2: 3.61231	Sterimol/B3: 3.65954
Sterimol/B4: 7.11825	Sterimol/L: 14.8265

Surface and Volume Properties
Accessible surface: 472.881	Positive charged surface: 269.031	Negative charged surface: 203.851	Volume: 241.625
Hydrophobic surface: 395.592	Hydrophilic surface: 77.289

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