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MMsINC code: MMs00772665

Type: Neutral
Formula: C₁₇H₁₅NO₇

SMILES:

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

InChI:

InChI=1/C17H15NO7/c1-24-13-3-2-4-14(8-13)25-9-15(19)18-12-6-10(16(20)21)5-11(7-12)17(22)23/h2-8H,9H2,1H3,(H,18,19)(H,20,21)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.4751 kcal/mol

Physical Properties
Molecular Weight: 345.307 g/mol	logS: -3.42087	SlogP: 2.1091	Reactive groups: 0

Topological Properties
Globularity: 0.0141793	Sterimol/B1: 2.03157	Sterimol/B2: 3.3486	Sterimol/B3: 4.46568
Sterimol/B4: 5.78365	Sterimol/L: 19.4672

Surface and Volume Properties
Accessible surface: 598.87	Positive charged surface: 368.857	Negative charged surface: 230.013	Volume: 299.75
Hydrophobic surface: 341.912	Hydrophilic surface: 256.958

Pharmacophoric Properties
Hydrogen bond donors: 5	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

MMs00772666
CHEMBRIDGE-ZINC04600262