MMsINC Database Search


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MMsINC code: MMs02516197

Type: Neutral
Formula: C₂₀H₁₈O₈

SMILES:

O1c2c(cc(cc2O)\C=C\C(OC)=O)C(C(OC)=O)C1c1cc(O)c(O)cc1

InChI:

InChI=1/C20H18O8/c1-26-16(24)6-3-10-7-12-17(20(25)27-2)18(28-19(12)15(23)8-10)11-4-5-13(21)14(22)9-11/h3-9,17-18,21-23H,1-2H3/b6-3+/t17-,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.951 kcal/mol

Physical Properties
Molecular Weight: 386.356 g/mol	logS: -3.47146	SlogP: 2.4754	Reactive groups: 0

Topological Properties
Globularity: 0.0851637	Sterimol/B1: 2.7035	Sterimol/B2: 4.38092	Sterimol/B3: 5.72959
Sterimol/B4: 8.43772	Sterimol/L: 18.39

Surface and Volume Properties
Accessible surface: 645.251	Positive charged surface: 426.381	Negative charged surface: 218.87	Volume: 341
Hydrophobic surface: 408.039	Hydrophilic surface: 237.212

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.