MMsINC Database Search


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MMsINC code: MMs00578726

Type: Neutral
Formula: C₂₀H₁₈O₆

SMILES:

O1C(C(O)(C(C(OC)=O)=C1C(OC)=O)c1ccccc1)c1ccccc1

InChI:

InChI=1/C20H18O6/c1-24-18(21)15-16(19(22)25-2)26-17(13-9-5-3-6-10-13)20(15,23)14-11-7-4-8-12-14/h3-12,17,23H,1-2H3/t17-,20+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.161 kcal/mol

Physical Properties
Molecular Weight: 354.358 g/mol	logS: -4.4908	SlogP: 2.6528	Reactive groups: 0

Topological Properties
Globularity: 0.222794	Sterimol/B1: 2.43165	Sterimol/B2: 3.71189	Sterimol/B3: 5.73052
Sterimol/B4: 8.71751	Sterimol/L: 13.5555

Surface and Volume Properties
Accessible surface: 577.784	Positive charged surface: 399.192	Negative charged surface: 178.591	Volume: 326.75
Hydrophobic surface: 480.654	Hydrophilic surface: 97.13

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.