MMsINC Database Search


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MMsINC code: MMs03742232

Type: Neutral
Formula: C₁₇H₁₄O₇

SMILES:

O1C2c3cc(OC)c(O)cc3OCC2(O)c2c1cc1OCOc1c2

InChI:

InChI=1/C17H14O7/c1-20-13-2-8-11(4-10(13)18)21-6-17(19)9-3-14-15(23-7-22-14)5-12(9)24-16(8)17/h2-5,16,18-19H,6-7H2,1H3/t16-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.096 kcal/mol

Physical Properties
Molecular Weight: 330.292 g/mol	logS: -2.96577	SlogP: 2.2502	Reactive groups: 0

Topological Properties
Globularity: 0.0461389	Sterimol/B1: 2.17937	Sterimol/B2: 3.22355	Sterimol/B3: 3.37656
Sterimol/B4: 7.18762	Sterimol/L: 15.9737

Surface and Volume Properties
Accessible surface: 528.981	Positive charged surface: 369.15	Negative charged surface: 159.831	Volume: 278.875
Hydrophobic surface: 361.034	Hydrophilic surface: 167.947

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 7	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.