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MMsINC code: MMs03804761

Type: Neutral
Formula: C₁₇H₁₈N₂O₄

SMILES:

Oc1ccc(cc1)CC(NC(OCc1ccccc1)=O)C(=O)N

InChI:

InChI=1/C17H18N2O4/c18-16(21)15(10-12-6-8-14(20)9-7-12)19-17(22)23-11-13-4-2-1-3-5-13/h1-9,15,20H,10-11H2,(H2,18,21)(H,19,22)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.8656 kcal/mol

Physical Properties
Molecular Weight: 314.341 g/mol	logS: -3.35381	SlogP: 1.98137	Reactive groups: 0

Topological Properties
Globularity: 0.0668916	Sterimol/B1: 2.94511	Sterimol/B2: 4.02356	Sterimol/B3: 5.33981
Sterimol/B4: 7.07881	Sterimol/L: 14.6958

Surface and Volume Properties
Accessible surface: 589.61	Positive charged surface: 344.264	Negative charged surface: 245.347	Volume: 298.875
Hydrophobic surface: 393.81	Hydrophilic surface: 195.8

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

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.