MMsINC Database Search


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MMsINC code: MMs03089639

Type: Neutral
Formula: C₁₅H₁₂O₈

SMILES:

O1c2c(C(=O)C(O)C1c1cc(O)c(O)c(O)c1)c(O)cc(O)c2

InChI:

InChI=1/C15H12O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,14-20,22H/t14-,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.1615 kcal/mol

Physical Properties
Molecular Weight: 320.253 g/mol	logS: -1.64462	SlogP: 0.9874	Reactive groups: 0

Topological Properties
Globularity: 0.0662502	Sterimol/B1: 2.41849	Sterimol/B2: 3.96191	Sterimol/B3: 4.54604
Sterimol/B4: 5.24459	Sterimol/L: 14.7242

Surface and Volume Properties
Accessible surface: 514.052	Positive charged surface: 325.768	Negative charged surface: 188.285	Volume: 258.125
Hydrophobic surface: 201.33	Hydrophilic surface: 312.722

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 8	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.