MMsINC Database Search


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MMsINC code: MMs01230597

Type: Neutral
Formula: C₁₅H₁₇NO₂

SMILES:

o1ccc(C(=O)Nc2c(cccc2C)CC)c1C

InChI:

InChI=1/C15H17NO2/c1-4-12-7-5-6-10(2)14(12)16-15(17)13-8-9-18-11(13)3/h5-9H,4H2,1-3H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.0155 kcal/mol

Physical Properties
Molecular Weight: 243.306 g/mol	logS: -4.10307	SlogP: 3.71111	Reactive groups: 0

Topological Properties
Globularity: 0.200408	Sterimol/B1: 2.50346	Sterimol/B2: 3.29073	Sterimol/B3: 4.75681
Sterimol/B4: 7.82316	Sterimol/L: 12.8877

Surface and Volume Properties
Accessible surface: 472.661	Positive charged surface: 265.508	Negative charged surface: 207.153	Volume: 251.75
Hydrophobic surface: 423.255	Hydrophilic surface: 49.406

Pharmacophoric Properties
Hydrogen bond donors: 1	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.