MMsINC Database Search


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MMsINC code: MMs02353701

Type: Neutral
Formula: C₁₅H₁₇NO₂

SMILES:

O(CC)C(=O)NC(C)c1c2c(ccc1)cccc2

InChI:

InChI=1/C15H17NO2/c1-3-18-15(17)16-11(2)13-10-6-8-12-7-4-5-9-14(12)13/h4-11H,3H2,1-2H3,(H,16,17)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.9685 kcal/mol

Physical Properties
Molecular Weight: 243.306 g/mol	logS: -4.14013	SlogP: 3.7424	Reactive groups: 0

Topological Properties
Globularity: 0.0783603	Sterimol/B1: 2.26911	Sterimol/B2: 4.71691	Sterimol/B3: 4.96312
Sterimol/B4: 5.01463	Sterimol/L: 15.5125

Surface and Volume Properties
Accessible surface: 488.729	Positive charged surface: 296.368	Negative charged surface: 183.187	Volume: 249.875
Hydrophobic surface: 394.656	Hydrophilic surface: 94.073

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