MMsINC Database Search


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MMsINC code: MMs00252889

Type: Neutral
Formula: C₁₆H₁₇NO₄

SMILES:

o1cccc1C(OC(CC)C(=O)NCc1ccccc1)=O

InChI:

InChI=1/C16H17NO4/c1-2-13(21-16(19)14-9-6-10-20-14)15(18)17-11-12-7-4-3-5-8-12/h3-10,13H,2,11H2,1H3,(H,17,18)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.9791 kcal/mol

Physical Properties
Molecular Weight: 287.315 g/mol	logS: -3.98763	SlogP: 2.7978	Reactive groups: 0

Topological Properties
Globularity: 0.0602473	Sterimol/B1: 2.48692	Sterimol/B2: 3.5271	Sterimol/B3: 3.66116
Sterimol/B4: 6.39217	Sterimol/L: 18.0309

Surface and Volume Properties
Accessible surface: 553.401	Positive charged surface: 314.306	Negative charged surface: 239.095	Volume: 277.375
Hydrophobic surface: 448.117	Hydrophilic surface: 105.284

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.