MMsINC Database Search


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MMsINC code: MMs00775948

Type: Neutral
Formula: C₁₄H₂₁NO₂

SMILES:

O(C(C(=O)NC(CC)CC)C)c1ccccc1

InChI:

InChI=1/C14H21NO2/c1-4-12(5-2)15-14(16)11(3)17-13-9-7-6-8-10-13/h6-12H,4-5H2,1-3H3,(H,15,16)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.1747 kcal/mol

Physical Properties
Molecular Weight: 235.327 g/mol	logS: -2.993	SlogP: 2.7587	Reactive groups: 0

Topological Properties
Globularity: 0.0983562	Sterimol/B1: 2.34748	Sterimol/B2: 2.59173	Sterimol/B3: 4.62161
Sterimol/B4: 7.30739	Sterimol/L: 14.4814

Surface and Volume Properties
Accessible surface: 494.579	Positive charged surface: 319.664	Negative charged surface: 174.915	Volume: 251.25
Hydrophobic surface: 404.056	Hydrophilic surface: 90.523

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.