MMsINC Database Search


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MMsINC code: MMs00714721

Type: Neutral
Formula: C₁₄H₂₁NO₂

SMILES:

O(CCCC(=O)N(CC)CC)c1ccccc1

InChI:

InChI=1/C14H21NO2/c1-3-15(4-2)14(16)11-8-12-17-13-9-6-5-7-10-13/h5-7,9-10H,3-4,8,11-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.8661 kcal/mol

Physical Properties
Molecular Weight: 235.327 g/mol	logS: -2.23995	SlogP: 2.714	Reactive groups: 0

Topological Properties
Globularity: 0.0356218	Sterimol/B1: 2.10968	Sterimol/B2: 2.50938	Sterimol/B3: 3.95625
Sterimol/B4: 6.08468	Sterimol/L: 16.4632

Surface and Volume Properties
Accessible surface: 506.222	Positive charged surface: 346.237	Negative charged surface: 159.985	Volume: 253.375
Hydrophobic surface: 433.151	Hydrophilic surface: 73.071

Pharmacophoric Properties
Hydrogen bond donors: 0	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.