MMsINC Database Search


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MMsINC code: MMs02311128

Type: Neutral
Formula: C₁₇H₁₀O₉

SMILES:

OC(=O)c1ccc(cc1C(=O)c1cc(ccc1C(O)=O)C(O)=O)C(O)=O

InChI:

InChI=1/C17H10O9/c18-13(11-5-7(14(19)20)1-3-9(11)16(23)24)12-6-8(15(21)22)2-4-10(12)17(25)26/h1-6H,(H,19,20)(H,21,22)(H,23,24)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.154 kcal/mol

Physical Properties
Molecular Weight: 358.258 g/mol	logS: -3.33529	SlogP: 1.7104	Reactive groups: 0

Topological Properties
Globularity: 0.0752221	Sterimol/B1: 2.12065	Sterimol/B2: 3.9359	Sterimol/B3: 5.09732
Sterimol/B4: 6.74085	Sterimol/L: 15.8385

Surface and Volume Properties
Accessible surface: 528.567	Positive charged surface: 285.4	Negative charged surface: 243.166	Volume: 287.25
Hydrophobic surface: 177.017	Hydrophilic surface: 351.55

Pharmacophoric Properties
Hydrogen bond donors: 8	Hydrogen bond acceptors: 9	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

MMs02311129
NCID-ZINC01675849