MMsINC Database Search


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MMsINC code: MMs03440962

Type: Neutral
Formula: C₂₀H₁₈O₈

SMILES:

O1CC(=O)C(C(c2ccc(OC)cc2OC)c2cc3OCOc3cc2O)=C1O

InChI:

InChI=1/C20H18O8/c1-24-10-3-4-11(15(5-10)25-2)18(19-14(22)8-26-20(19)23)12-6-16-17(7-13(12)21)28-9-27-16/h3-7,18,21,23H,8-9H2,1-2H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.136 kcal/mol

Physical Properties
Molecular Weight: 386.356 g/mol	logS: -3.50278	SlogP: 2.6389	Reactive groups: 1

Topological Properties
Globularity: 0.385216	Sterimol/B1: 2.18905	Sterimol/B2: 2.40648	Sterimol/B3: 8.00555
Sterimol/B4: 8.44962	Sterimol/L: 14.232

Surface and Volume Properties
Accessible surface: 593.588	Positive charged surface: 448.468	Negative charged surface: 145.119	Volume: 333.875
Hydrophobic surface: 417.737	Hydrophilic surface: 175.851

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 8	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.