MMsINC Database Search


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MMsINC code: MMs02221452

Type: Neutral
Formula: C₁₄H₁₂O₈

SMILES:

O1c2c(OC(O)C1(O)c1cc(O)c(O)cc1)c(O)cc(O)c2

InChI:

InChI=1/C14H12O8/c15-7-4-10(18)12-11(5-7)22-14(20,13(19)21-12)6-1-2-8(16)9(17)3-6/h1-5,13,15-20H/t13-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.834 kcal/mol

Physical Properties
Molecular Weight: 308.242 g/mol	logS: -1.48619	SlogP: 0.7554	Reactive groups: 0

Topological Properties
Globularity: 0.0916942	Sterimol/B1: 2.91596	Sterimol/B2: 2.98151	Sterimol/B3: 4.74105
Sterimol/B4: 5.43518	Sterimol/L: 14.6606

Surface and Volume Properties
Accessible surface: 496.218	Positive charged surface: 315.665	Negative charged surface: 180.553	Volume: 248.625
Hydrophobic surface: 213.975	Hydrophilic surface: 282.243

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.