MMsINC Database Search


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MMsINC code: MMs00645559

Type: Neutral
Formula: C₂₁H₂₀O₆

SMILES:

O1C=C(c2ccccc2OC)C(=O)c2c1cc(OC(C(OCC)=O)C)cc2

InChI:

InChI=1/C21H20O6/c1-4-25-21(23)13(2)27-14-9-10-16-19(11-14)26-12-17(20(16)22)15-7-5-6-8-18(15)24-3/h5-13H,4H2,1-3H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.833 kcal/mol

Physical Properties
Molecular Weight: 368.385 g/mol	logS: -5.42263	SlogP: 3.6418	Reactive groups: 1

Topological Properties
Globularity: 0.0386716	Sterimol/B1: 3.55299	Sterimol/B2: 3.55497	Sterimol/B3: 4.05588
Sterimol/B4: 5.41449	Sterimol/L: 21.0602

Surface and Volume Properties
Accessible surface: 654.91	Positive charged surface: 420.112	Negative charged surface: 234.798	Volume: 348.25
Hydrophobic surface: 539.403	Hydrophilic surface: 115.507

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.