MMsINC Database Search


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MMsINC code: MMs02264032

Type: Neutral
Formula: C₁₈H₁₆O₉

SMILES:

O1c2c(C(=O)C(OC)=C1c1cc(O)c(O)cc1)c(O)c(OC)c(O)c2OC

InChI:

InChI=1/C18H16O9/c1-24-16-11(21)10-12(22)17(25-2)14(7-4-5-8(19)9(20)6-7)27-15(10)18(26-3)13(16)23/h4-6,19-21,23H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.788 kcal/mol

Physical Properties
Molecular Weight: 376.317 g/mol	logS: -3.28786	SlogP: 2.1165	Reactive groups: 1

Topological Properties
Globularity: 0.0650633	Sterimol/B1: 3.11386	Sterimol/B2: 4.06428	Sterimol/B3: 4.5085
Sterimol/B4: 6.52994	Sterimol/L: 16.7037

Surface and Volume Properties
Accessible surface: 587.555	Positive charged surface: 435.529	Negative charged surface: 152.025	Volume: 319.375
Hydrophobic surface: 365.169	Hydrophilic surface: 222.386

Pharmacophoric Properties
Hydrogen bond donors: 4	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.