MMsINC Database Search


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MMsINC code: MMs00765598

Type: Neutral
Formula: C₂₀H₁₈O₇

SMILES:

O1C(=O)C(C(C=2C(OC(=CC=2O)C)=O)c2ccc(OC)cc2)=C(O)C=C1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.43 kcal/mol

Physical Properties
Molecular Weight: 370.357 g/mol	logS: -4.63573	SlogP: 3.3242	Reactive groups: 0

Topological Properties
Globularity: 0.222492	Sterimol/B1: 2.43024	Sterimol/B2: 2.86564	Sterimol/B3: 5.36994
Sterimol/B4: 11.2771	Sterimol/L: 14.0925

Surface and Volume Properties
Accessible surface: 586.982	Positive charged surface: 375.43	Negative charged surface: 211.552	Volume: 329.25
Hydrophobic surface: 439.033	Hydrophilic surface: 147.949

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.