MMsINC Database Search


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MMsINC code: MMs02503369

Type: Neutral
Formula: C₁₄H₁₀O₈

SMILES:

Oc1c(-c2c(O)c(O)c(O)cc2C=O)c(cc(O)c1O)C=O

InChI:

InChI=1/C14H10O8/c15-3-5-1-7(17)11(19)13(21)9(5)10-6(4-16)2-8(18)12(20)14(10)22/h1-4,17-22H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.602 kcal/mol

Physical Properties
Molecular Weight: 306.226 g/mol	logS: -1.65178	SlogP: 1.2122	Reactive groups: 1

Topological Properties
Globularity: 0.234116	Sterimol/B1: 3.37014	Sterimol/B2: 3.55585	Sterimol/B3: 4.55014
Sterimol/B4: 5.21995	Sterimol/L: 13.3256

Surface and Volume Properties
Accessible surface: 476.486	Positive charged surface: 278.185	Negative charged surface: 198.178	Volume: 247.125
Hydrophobic surface: 112.192	Hydrophilic surface: 364.294

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.