MMsINC Database Search


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MMsINC code: MMs01942411

Type: Neutral
Formula: C₁₆H₁₇NO₃

SMILES:

O=C/1N(C(=O)C\C\1=C\C(C)C)c1ccc(cc1)C(=O)C

InChI:

InChI=1/C16H17NO3/c1-10(2)8-13-9-15(19)17(16(13)20)14-6-4-12(5-7-14)11(3)18/h4-8,10H,9H2,1-3H3/b13-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.6108 kcal/mol

Physical Properties
Molecular Weight: 271.316 g/mol	logS: -4.07798	SlogP: 2.7349	Reactive groups: 0

Topological Properties
Globularity: 0.0778933	Sterimol/B1: 2.26409	Sterimol/B2: 3.04223	Sterimol/B3: 5.04905
Sterimol/B4: 5.79348	Sterimol/L: 15.6918

Surface and Volume Properties
Accessible surface: 522.102	Positive charged surface: 314.34	Negative charged surface: 207.762	Volume: 267.375
Hydrophobic surface: 369.62	Hydrophilic surface: 152.482

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.