MMsINC Database Search


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MMsINC code: MMs02847246

Type: Neutral
Formula: C₁₄H₁₉NO₂

SMILES:

OC(C(N(C(=O)C(C)=C)C)C)c1ccccc1

InChI:

InChI=1/C14H19NO2/c1-10(2)14(17)15(4)11(3)13(16)12-8-6-5-7-9-12/h5-9,11,13,16H,1H2,2-4H3/t11-,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.869 kcal/mol

Physical Properties
Molecular Weight: 233.311 g/mol	logS: -2.06287	SlogP: 2.2385	Reactive groups: 0

Topological Properties
Globularity: 0.0908689	Sterimol/B1: 2.21415	Sterimol/B2: 2.43453	Sterimol/B3: 4.034
Sterimol/B4: 5.63814	Sterimol/L: 14.4422

Surface and Volume Properties
Accessible surface: 468.466	Positive charged surface: 276.607	Negative charged surface: 191.859	Volume: 248.375
Hydrophobic surface: 364.46	Hydrophilic surface: 104.006

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.