MMsINC Database Search


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MMsINC code: MMs00920462

Type: Neutral
Formula: C₁₆H₁₈N₂O₄

SMILES:

o1nc(cc1CC(C)C)C(=O)Nc1ccccc1C(OC)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.8796 kcal/mol

Physical Properties
Molecular Weight: 302.33 g/mol	logS: -4.08147	SlogP: 2.91197	Reactive groups: 0

Topological Properties
Globularity: 0.0293526	Sterimol/B1: 2.57168	Sterimol/B2: 3.63302	Sterimol/B3: 4.15322
Sterimol/B4: 6.93599	Sterimol/L: 16.3669

Surface and Volume Properties
Accessible surface: 566.698	Positive charged surface: 373.739	Negative charged surface: 192.958	Volume: 288.75
Hydrophobic surface: 430.922	Hydrophilic surface: 135.776

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.