MMsINC Database Search


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MMsINC code: MMs01730667

Type: Neutral
Formula: C₁₈H₁₄O₆

SMILES:

O1c2c(ccc(O)c2O)C(=O)C(c2cc3OCCOc3cc2)=C1C

InChI:

InChI=1/C18H14O6/c1-9-15(10-2-5-13-14(8-10)23-7-6-22-13)16(20)11-3-4-12(19)17(21)18(11)24-9/h2-5,8,19,21H,6-7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.16 kcal/mol

Physical Properties
Molecular Weight: 326.304 g/mol	logS: -4.09114	SlogP: 2.8753	Reactive groups: 1

Topological Properties
Globularity: 0.0442788	Sterimol/B1: 2.0944	Sterimol/B2: 2.35186	Sterimol/B3: 4.29141
Sterimol/B4: 7.01772	Sterimol/L: 16.9874

Surface and Volume Properties
Accessible surface: 539.045	Positive charged surface: 352.767	Negative charged surface: 186.278	Volume: 286.25
Hydrophobic surface: 391.405	Hydrophilic surface: 147.64

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.