MMsINC Database Search


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MMsINC code: MMs00607708

Type: Neutral
Formula: C₁₅H₁₇NO₂

SMILES:

o1cccc1C(=O)N(Cc1ccccc1)C(C)C

InChI:

InChI=1/C15H17NO2/c1-12(2)16(11-13-7-4-3-5-8-13)15(17)14-9-6-10-18-14/h3-10,12H,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.2735 kcal/mol

Physical Properties
Molecular Weight: 243.306 g/mol	logS: -3.59891	SlogP: 3.5968	Reactive groups: 0

Topological Properties
Globularity: 0.195007	Sterimol/B1: 2.73704	Sterimol/B2: 3.06894	Sterimol/B3: 4.001
Sterimol/B4: 8.31809	Sterimol/L: 11.4585

Surface and Volume Properties
Accessible surface: 460.12	Positive charged surface: 269.472	Negative charged surface: 190.648	Volume: 249.875
Hydrophobic surface: 394.294	Hydrophilic surface: 65.826

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.