MMsINC Database Search


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MMsINC code: MMs03626907

Type: Neutral
Formula: C₁₇H₁₈N₂O₄

SMILES:

o1nc(cc1C)C(=O)NC(C1CC1C(OC)=O)c1ccccc1

InChI:

InChI=1/C17H18N2O4/c1-10-8-14(19-23-10)16(20)18-15(11-6-4-3-5-7-11)12-9-13(12)17(21)22-2/h3-8,12-13,15H,9H2,1-2H3,(H,18,20)/t12-,13-,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.937 kcal/mol

Physical Properties
Molecular Weight: 314.341 g/mol	logS: -3.00316	SlogP: 2.35872	Reactive groups: 0

Topological Properties
Globularity: 0.132621	Sterimol/B1: 3.98573	Sterimol/B2: 4.21195	Sterimol/B3: 5.03945
Sterimol/B4: 9.08646	Sterimol/L: 14.6564

Surface and Volume Properties
Accessible surface: 595.449	Positive charged surface: 354.633	Negative charged surface: 240.816	Volume: 301.625
Hydrophobic surface: 478.538	Hydrophilic surface: 116.911

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.