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MMsINC code: MMs00454114

Type: Neutral
Formula: C₁₇H₁₆N₂O₇

SMILES:

O(C)c1cc(C(O)=O)c(NC(=O)Nc2ccc(OC)cc2C(O)=O)cc1

InChI:

InChI=1/C17H16N2O7/c1-25-9-3-5-13(11(7-9)15(20)21)18-17(24)19-14-6-4-10(26-2)8-12(14)16(22)23/h3-8H,1-2H3,(H,20,21)(H,22,23)(H2,18,19,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.5435 kcal/mol

Physical Properties
Molecular Weight: 360.322 g/mol	logS: -3.29161	SlogP: 2.7442	Reactive groups: 0

Topological Properties
Globularity: 0.0549981	Sterimol/B1: 2.11326	Sterimol/B2: 2.7607	Sterimol/B3: 4.13179
Sterimol/B4: 8.09808	Sterimol/L: 16.818

Surface and Volume Properties
Accessible surface: 593.348	Positive charged surface: 407.175	Negative charged surface: 186.173	Volume: 313.5
Hydrophobic surface: 364.872	Hydrophilic surface: 228.476

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 7	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

MMs00454115
AURORAFEINCHEMIE-ZINC02551264