MMsINC Database Search


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MMsINC code: MMs03077258

Type: Neutral
Formula: C₁₄H₈O₈

SMILES:

Oc1c(O)c2c(cc1O)C(=O)c1c(cc(O)c(O)c1O)C2=O

InChI:

InChI=1/C14H8O8/c15-5-1-3-7(13(21)11(5)19)10(18)4-2-6(16)12(20)14(22)8(4)9(3)17/h1-2,15-16,19-22H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.826 kcal/mol

Physical Properties
Molecular Weight: 304.21 g/mol	logS: -1.7133	SlogP: 0.6956	Reactive groups: 0

Topological Properties
Globularity: 0.0118	Sterimol/B1: 2.1677	Sterimol/B2: 2.35919	Sterimol/B3: 2.82903
Sterimol/B4: 5.96396	Sterimol/L: 13.4718

Surface and Volume Properties
Accessible surface: 455.288	Positive charged surface: 284.234	Negative charged surface: 171.054	Volume: 233
Hydrophobic surface: 131.419	Hydrophilic surface: 323.869

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 8	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.