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MMsINC code: MMs00096186

Type: Neutral
Formula: C₁₈H₁₇NO₆

SMILES:

O(c1cc(C(O)=O)c(cc1)C(O)=O)c1ccc(NC(=O)C(C)C)cc1

InChI:

InChI=1/C18H17NO6/c1-10(2)16(20)19-11-3-5-12(6-4-11)25-13-7-8-14(17(21)22)15(9-13)18(23)24/h3-10H,1-2H3,(H,19,20)(H,21,22)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.2415 kcal/mol

Physical Properties
Molecular Weight: 343.335 g/mol	logS: -3.71938	SlogP: 3.4698	Reactive groups: 0

Topological Properties
Globularity: 0.085875	Sterimol/B1: 3.1351	Sterimol/B2: 3.60315	Sterimol/B3: 5.27685
Sterimol/B4: 6.25323	Sterimol/L: 16.5486

Surface and Volume Properties
Accessible surface: 595.66	Positive charged surface: 357.625	Negative charged surface: 238.035	Volume: 309.75
Hydrophobic surface: 353.963	Hydrophilic surface: 241.697

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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

MMs00096187
ASINEX-ZINC00237531