MMsINC Database Search


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MMsINC code: MMs00263939

Type: Neutral
Formula: C₂₁H₂₀O₆

SMILES:

O1c2c(C(=O)C=C1c1ccccc1)c(O)cc(OCC(OCCCC)=O)c2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.3318 kcal/mol

Physical Properties
Molecular Weight: 368.385 g/mol	logS: -5.68929	SlogP: 3.7305	Reactive groups: 1

Topological Properties
Globularity: 0.00508597	Sterimol/B1: 2.41349	Sterimol/B2: 2.42416	Sterimol/B3: 5.00212
Sterimol/B4: 5.83739	Sterimol/L: 22.8923

Surface and Volume Properties
Accessible surface: 667.036	Positive charged surface: 414.017	Negative charged surface: 253.019	Volume: 345.625
Hydrophobic surface: 513.607	Hydrophilic surface: 153.429

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