MMsINC Database Search


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MMsINC code: MMs02676958

Type: Neutral
Formula: C₁₄H₂₁NO₂

SMILES:

O(C)c1ccc(cc1)CCC(=O)NC(C)(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.1929 kcal/mol

Physical Properties
Molecular Weight: 235.327 g/mol	logS: -2.50641	SlogP: 2.54247	Reactive groups: 0

Topological Properties
Globularity: 0.0559469	Sterimol/B1: 2.78668	Sterimol/B2: 2.99904	Sterimol/B3: 3.98569
Sterimol/B4: 4.89665	Sterimol/L: 16.743

Surface and Volume Properties
Accessible surface: 498.997	Positive charged surface: 354.634	Negative charged surface: 144.364	Volume: 252
Hydrophobic surface: 406.289	Hydrophilic surface: 92.708

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.