MMsINC Database Search


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MMsINC code: MMs02218055

Type: Neutral
Formula: C₁₇H₁₂O₈

SMILES:

O1c2c-3c(cc(OC)c2OC)C(Oc2c-3c(cc(O)c2OC)C1=O)=O

InChI:

InChI=1/C17H12O8/c1-21-9-5-7-11-10-6(16(19)25-15(11)13(9)23-3)4-8(18)12(22-2)14(10)24-17(7)20/h4-5,18H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.283 kcal/mol

Physical Properties
Molecular Weight: 344.275 g/mol	logS: -5.36105	SlogP: 2.1502	Reactive groups: 0

Topological Properties
Globularity: 0.0303362	Sterimol/B1: 2.47234	Sterimol/B2: 2.8664	Sterimol/B3: 2.97281
Sterimol/B4: 7.78449	Sterimol/L: 14.2701

Surface and Volume Properties
Accessible surface: 532.809	Positive charged surface: 371.301	Negative charged surface: 149.585	Volume: 283.625
Hydrophobic surface: 356.084	Hydrophilic surface: 176.725

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.