MMsINC Database Search


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MMsINC code: MMs02353914

Type: Neutral
Formula: C₁₅H₂₁NO₂

SMILES:

O=C(NCCCCC(=O)CCC)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.9418 kcal/mol

Physical Properties
Molecular Weight: 247.338 g/mol	logS: -2.87217	SlogP: 2.9559	Reactive groups: 1

Topological Properties
Globularity: 0.0112173	Sterimol/B1: 2.37556	Sterimol/B2: 2.37629	Sterimol/B3: 3.83495
Sterimol/B4: 4.39448	Sterimol/L: 19.6898

Surface and Volume Properties
Accessible surface: 541.819	Positive charged surface: 360.809	Negative charged surface: 181.009	Volume: 262.5
Hydrophobic surface: 448.763	Hydrophilic surface: 93.056

Pharmacophoric Properties
Hydrogen bond donors: 1	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.