MMsINC Database Search


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MMsINC code: MMs01830526

Type: Neutral
Formula: C₁₄H₁₉NO₂

SMILES:

OCCNC(=O)C1(CCCC1)c1ccccc1

InChI:

InChI=1/C14H19NO2/c16-11-10-15-13(17)14(8-4-5-9-14)12-6-2-1-3-7-12/h1-3,6-7,16H,4-5,8-11H2,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.8062 kcal/mol

Physical Properties
Molecular Weight: 233.311 g/mol	logS: -2.72188	SlogP: 1.6069	Reactive groups: 0

Topological Properties
Globularity: 0.166057	Sterimol/B1: 2.54753	Sterimol/B2: 3.21638	Sterimol/B3: 3.66964
Sterimol/B4: 8.43658	Sterimol/L: 11.5308

Surface and Volume Properties
Accessible surface: 456.214	Positive charged surface: 319.065	Negative charged surface: 137.149	Volume: 238.75
Hydrophobic surface: 385.414	Hydrophilic surface: 70.8

Pharmacophoric Properties
Hydrogen bond donors: 2	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.