MMsINC Database Search


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MMsINC code: MMs03699161

Type: Neutral
Formula: C₁₅H₁₄O₈

SMILES:

O1C(C(C(OC)=O)C(C(OC)=O)C1=O)c1cc2OCOc2cc1

InChI:

InChI=1/C15H14O8/c1-19-13(16)10-11(14(17)20-2)15(18)23-12(10)7-3-4-8-9(5-7)22-6-21-8/h3-5,10-12H,6H2,1-2H3/t10-,11-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.6369 kcal/mol

Physical Properties
Molecular Weight: 322.269 g/mol	logS: -2.19985	SlogP: 0.6871	Reactive groups: 0

Topological Properties
Globularity: 0.120066	Sterimol/B1: 2.30772	Sterimol/B2: 3.32893	Sterimol/B3: 4.47021
Sterimol/B4: 7.8554	Sterimol/L: 14.7991

Surface and Volume Properties
Accessible surface: 499.837	Positive charged surface: 354.091	Negative charged surface: 145.746	Volume: 269.875
Hydrophobic surface: 340.449	Hydrophilic surface: 159.388

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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: no related molecules available.