MMsINC Database Search


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MMsINC code: MMs00867744

Type: Neutral
Formula: C₂₁H₂₀O₆

SMILES:

O1C=C(Oc2cc(ccc2)C)C(=O)c2c1cc(OCC(OCCC)=O)cc2

InChI:

InChI=1/C21H20O6/c1-3-9-24-20(22)13-25-15-7-8-17-18(11-15)26-12-19(21(17)23)27-16-6-4-5-14(2)10-16/h4-8,10-12H,3,9,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.6663 kcal/mol

Physical Properties
Molecular Weight: 368.385 g/mol	logS: -5.76198	SlogP: 3.82252	Reactive groups: 1

Topological Properties
Globularity: 0.0250172	Sterimol/B1: 3.67755	Sterimol/B2: 3.88619	Sterimol/B3: 3.95711
Sterimol/B4: 5.56708	Sterimol/L: 22.5575

Surface and Volume Properties
Accessible surface: 672.016	Positive charged surface: 408.943	Negative charged surface: 263.073	Volume: 345.75
Hydrophobic surface: 558.478	Hydrophilic surface: 113.538

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.