MMsINC Database Search


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MMsINC code: MMs00591651

Type: Neutral
Formula: C₁₄H₁₉NO₂

SMILES:

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

InChI:

InChI=1/C14H19NO2/c1-10(2)9-14(16)15-12-5-7-13(8-6-12)17-11(3)4/h5-9,11H,1-4H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.1355 kcal/mol

Physical Properties
Molecular Weight: 233.311 g/mol	logS: -3.4488	SlogP: 3.3785	Reactive groups: 0

Topological Properties
Globularity: 0.038786	Sterimol/B1: 1.969	Sterimol/B2: 3.65	Sterimol/B3: 4.15757
Sterimol/B4: 4.59739	Sterimol/L: 16.633

Surface and Volume Properties
Accessible surface: 502.261	Positive charged surface: 327.196	Negative charged surface: 175.064	Volume: 246.125
Hydrophobic surface: 414.657	Hydrophilic surface: 87.604

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.