MMsINC Database Search


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MMsINC code: MMs00777563

Type: Neutral
Formula: C₁₇H₁₃NO₇

SMILES:

O(C(=O)C)c1cc(ccc1)C(=O)Nc1cc(cc(c1)C(O)=O)C(O)=O

InChI:

InChI=1/C17H13NO7/c1-9(19)25-14-4-2-3-10(8-14)15(20)18-13-6-11(16(21)22)5-12(7-13)17(23)24/h2-8H,1H3,(H,18,20)(H,21,22)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.4425 kcal/mol

Physical Properties
Molecular Weight: 343.291 g/mol	logS: -3.64719	SlogP: 2.2606	Reactive groups: 0

Topological Properties
Globularity: 0.0399907	Sterimol/B1: 2.19032	Sterimol/B2: 3.87919	Sterimol/B3: 4.26356
Sterimol/B4: 6.36132	Sterimol/L: 17.6354

Surface and Volume Properties
Accessible surface: 582.252	Positive charged surface: 312.535	Negative charged surface: 269.717	Volume: 295.5
Hydrophobic surface: 308.358	Hydrophilic surface: 273.894

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	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

MMs00777564
CHEMBRIDGE-ZINC04695719