MMsINC Database Search


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MMsINC code: MMs02198509

Type: Neutral
Formula: C₁₅H₁₅NO₂

SMILES:

O(C(=O)c1ccc(cc1)CC)c1ccc(nc1)C

InChI:

InChI=1/C15H15NO2/c1-3-12-5-7-13(8-6-12)15(17)18-14-9-4-11(2)16-10-14/h4-10H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.9684 kcal/mol

Physical Properties
Molecular Weight: 241.29 g/mol	logS: -3.54333	SlogP: 3.17159	Reactive groups: 0

Topological Properties
Globularity: 0.040145	Sterimol/B1: 2.42821	Sterimol/B2: 2.76615	Sterimol/B3: 3.91267
Sterimol/B4: 4.34518	Sterimol/L: 17.1274

Surface and Volume Properties
Accessible surface: 498.155	Positive charged surface: 315.838	Negative charged surface: 182.317	Volume: 247.625
Hydrophobic surface: 431.561	Hydrophilic surface: 66.594

Pharmacophoric Properties
Hydrogen bond donors: 0	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.