MMsINC Database Search


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MMsINC code: MMs01474462

Type: Neutral
Formula: C₁₆H₁₈N₂O₄

SMILES:

o1nc(-c2ccccc2)c(C(OCC(=O)NC(C)C)=O)c1C

InChI:

InChI=1/C16H18N2O4/c1-10(2)17-13(19)9-21-16(20)14-11(3)22-18-15(14)12-7-5-4-6-8-12/h4-8,10H,9H2,1-3H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.2032 kcal/mol

Physical Properties
Molecular Weight: 302.33 g/mol	logS: -3.94852	SlogP: 2.33142	Reactive groups: 0

Topological Properties
Globularity: 0.0455002	Sterimol/B1: 2.31434	Sterimol/B2: 2.97402	Sterimol/B3: 3.78738
Sterimol/B4: 10.1491	Sterimol/L: 15.2912

Surface and Volume Properties
Accessible surface: 571.196	Positive charged surface: 324.786	Negative charged surface: 246.411	Volume: 288.375
Hydrophobic surface: 428.081	Hydrophilic surface: 143.115

Pharmacophoric Properties
Hydrogen bond donors: 1	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.