MMsINC Database Search


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MMsINC code: MMs00583924

Type: Neutral
Formula: C₁₅H₂₁NO₂

SMILES:

O(C(CC)C(=O)NC1CCCC1)c1ccccc1

InChI:

InChI=1/C15H21NO2/c1-2-14(18-13-10-4-3-5-11-13)15(17)16-12-8-6-7-9-12/h3-5,10-12,14H,2,6-9H2,1H3,(H,16,17)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.8236 kcal/mol

Physical Properties
Molecular Weight: 247.338 g/mol	logS: -3.09273	SlogP: 2.9028	Reactive groups: 0

Topological Properties
Globularity: 0.0957187	Sterimol/B1: 2.57322	Sterimol/B2: 3.75318	Sterimol/B3: 4.10607
Sterimol/B4: 5.99697	Sterimol/L: 15.1185

Surface and Volume Properties
Accessible surface: 503.637	Positive charged surface: 337.652	Negative charged surface: 165.985	Volume: 258.125
Hydrophobic surface: 445.061	Hydrophilic surface: 58.576

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.