MMsINC Database Search


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MMsINC code: MMs03264235

Type: Neutral
Formula: C₁₆H₁₉NO₃

SMILES:

Oc1ccc2c(cccc2)c1NC(CC(C)C)C(O)=O

InChI:

InChI=1/C16H19NO3/c1-10(2)9-13(16(19)20)17-15-12-6-4-3-5-11(12)7-8-14(15)18/h3-8,10,13,17-18H,9H2,1-2H3,(H,19,20)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.741 kcal/mol

Physical Properties
Molecular Weight: 273.332 g/mol	logS: -4.25253	SlogP: 3.4566	Reactive groups: 0

Topological Properties
Globularity: 0.114923	Sterimol/B1: 2.14485	Sterimol/B2: 3.89192	Sterimol/B3: 5.6426
Sterimol/B4: 5.65679	Sterimol/L: 13.8531

Surface and Volume Properties
Accessible surface: 494.054	Positive charged surface: 304.649	Negative charged surface: 179.09	Volume: 269.875
Hydrophobic surface: 353.41	Hydrophilic surface: 140.644

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03264236
PUBCHEM-ZINC05421256