MMsINC Database Search


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MMsINC code: MMs02263349

Type: Neutral
Formula: C₁₄H₁₉NO₃

SMILES:

O(C)c1cc(OC)ccc1CN1CC(C)(C)C1=O

InChI:

InChI=1/C14H19NO3/c1-14(2)9-15(13(14)16)8-10-5-6-11(17-3)7-12(10)18-4/h5-7H,8-9H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.665 kcal/mol

Physical Properties
Molecular Weight: 249.31 g/mol	logS: -1.96008	SlogP: 2.3386	Reactive groups: 0

Topological Properties
Globularity: 0.147736	Sterimol/B1: 3.2334	Sterimol/B2: 3.87833	Sterimol/B3: 4.10881
Sterimol/B4: 6.07853	Sterimol/L: 14.2118

Surface and Volume Properties
Accessible surface: 487.786	Positive charged surface: 353.322	Negative charged surface: 107.449	Volume: 255.375
Hydrophobic surface: 396.518	Hydrophilic surface: 91.268

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.