MMsINC Database Search


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MMsINC code: MMs00370925

Type: Neutral
Formula: C₁₆H₁₉NO₃

SMILES:

O=C1CC(CC(NCc2ccc(cc2)C(O)=O)=C1)(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.1762 kcal/mol

Physical Properties
Molecular Weight: 273.332 g/mol	logS: -3.14239	SlogP: 3.0138	Reactive groups: 1

Topological Properties
Globularity: 0.0781047	Sterimol/B1: 2.47725	Sterimol/B2: 2.48755	Sterimol/B3: 4.44571
Sterimol/B4: 5.86743	Sterimol/L: 16.1441

Surface and Volume Properties
Accessible surface: 521.07	Positive charged surface: 317.742	Negative charged surface: 203.328	Volume: 270.125
Hydrophobic surface: 325.642	Hydrophilic surface: 195.428

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00370926
ASINEX-ZINC04786388