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MMsINC code: MMs01771799

Type: Neutral
Formula: C₂₀H₂₂O₇

SMILES:

O(C)c1c(C(Oc2cc(C)c(C(O)=O)c(O)c2C)=O)c(cc(OC)c1C)C

InChI:

InChI=1/C20H22O7/c1-9-8-14(11(3)17(21)15(9)19(22)23)27-20(24)16-10(2)7-13(25-5)12(4)18(16)26-6/h7-8,21H,1-6H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.614 kcal/mol

Physical Properties
Molecular Weight: 374.389 g/mol	logS: -4.47593	SlogP: 3.56048	Reactive groups: 0

Topological Properties
Globularity: 0.0319859	Sterimol/B1: 2.33034	Sterimol/B2: 3.09133	Sterimol/B3: 3.24795
Sterimol/B4: 7.91915	Sterimol/L: 18.1076

Surface and Volume Properties
Accessible surface: 608.926	Positive charged surface: 414.404	Negative charged surface: 194.522	Volume: 350.375
Hydrophobic surface: 456.039	Hydrophilic surface: 152.887

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs01771800
IBS-ZINC01687273