MMsINC Database Search


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MMsINC code: MMs00647609

Type: Neutral
Formula: C₂₁H₂₀O₆

SMILES:

O1C=C(Oc2ccc(cc2)CC)C(=O)c2c1cc(OC(C(OC)=O)C)cc2

InChI:

InChI=1/C21H20O6/c1-4-14-5-7-15(8-6-14)27-19-12-25-18-11-16(9-10-17(18)20(19)22)26-13(2)21(23)24-3/h5-13H,4H2,1-3H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.875 kcal/mol

Physical Properties
Molecular Weight: 368.385 g/mol	logS: -6.07543	SlogP: 3.68477	Reactive groups: 1

Topological Properties
Globularity: 0.0376309	Sterimol/B1: 3.46146	Sterimol/B2: 3.59903	Sterimol/B3: 3.98409
Sterimol/B4: 7.08852	Sterimol/L: 20.607

Surface and Volume Properties
Accessible surface: 655.97	Positive charged surface: 410.564	Negative charged surface: 245.407	Volume: 344.5
Hydrophobic surface: 525.16	Hydrophilic surface: 130.81

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