MMsINC Database Search


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MMsINC code: MMs01673616

Type: Neutral
Formula: C₁₆H₁₈N₂O₄

SMILES:

o1nc(CC)c(C(=O)NCc2ccc(cc2)C(OC)=O)c1C

InChI:

InChI=1/C16H18N2O4/c1-4-13-14(10(2)22-18-13)15(19)17-9-11-5-7-12(8-6-11)16(20)21-3/h5-8H,4,9H2,1-3H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.5565 kcal/mol

Physical Properties
Molecular Weight: 302.33 g/mol	logS: -3.15554	SlogP: 2.52839	Reactive groups: 0

Topological Properties
Globularity: 0.0888359	Sterimol/B1: 2.51653	Sterimol/B2: 2.68461	Sterimol/B3: 4.95345
Sterimol/B4: 7.82536	Sterimol/L: 16.12

Surface and Volume Properties
Accessible surface: 565.229	Positive charged surface: 353.758	Negative charged surface: 211.471	Volume: 288
Hydrophobic surface: 440.132	Hydrophilic surface: 125.097

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.