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MMsINC code: MMs01791021

Type: Neutral
Formula: C₂₀H₁₈O₇

SMILES:

O1c2c(ccc(OCC(O)=O)c2)C(=O)C(Oc2ccc(OCC)cc2)=C1C

InChI:

InChI=1/C20H18O7/c1-3-24-13-4-6-14(7-5-13)27-20-12(2)26-17-10-15(25-11-18(21)22)8-9-16(17)19(20)23/h4-10H,3,11H2,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.429 kcal/mol

Physical Properties
Molecular Weight: 370.357 g/mol	logS: -5.0305	SlogP: 3.4343	Reactive groups: 1

Topological Properties
Globularity: 0.0633948	Sterimol/B1: 2.45073	Sterimol/B2: 3.33392	Sterimol/B3: 4.79252
Sterimol/B4: 8.11371	Sterimol/L: 19.7289

Surface and Volume Properties
Accessible surface: 640.026	Positive charged surface: 380.636	Negative charged surface: 259.39	Volume: 333.25
Hydrophobic surface: 461.794	Hydrophilic surface: 178.232

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

MMs01791022
IBS-ZINC02124412