MMsINC Database Search


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MMsINC code: MMs01790877

Type: Neutral
Formula: C₂₂H₂₂O₇

SMILES:

O1c2c(ccc(OC(C(OCC)=O)C)c2)C(=O)C(Oc2cc(OC)ccc2)=C1C

InChI:

InChI=1/C22H22O7/c1-5-26-22(24)14(3)27-17-9-10-18-19(12-17)28-13(2)21(20(18)23)29-16-8-6-7-15(11-16)25-4/h6-12,14H,5H2,1-4H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.824 kcal/mol

Physical Properties
Molecular Weight: 398.411 g/mol	logS: -5.77004	SlogP: 3.9112	Reactive groups: 1

Topological Properties
Globularity: 0.0624313	Sterimol/B1: 2.34182	Sterimol/B2: 3.70509	Sterimol/B3: 4.92753
Sterimol/B4: 7.22575	Sterimol/L: 22.0747

Surface and Volume Properties
Accessible surface: 700.875	Positive charged surface: 447.374	Negative charged surface: 253.501	Volume: 372.125
Hydrophobic surface: 570.365	Hydrophilic surface: 130.51

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.