MMsINC Database Search


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MMsINC code: MMs01758498

Type: Neutral
Formula: C₂₂H₂₂O₇

SMILES:

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

InChI:

InChI=1/C22H22O7/c1-13(2)27-22(24)14(3)28-17-9-10-18-19(11-17)26-12-20(21(18)23)29-16-7-5-15(25-4)6-8-16/h5-14H,1-4H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.302 kcal/mol

Physical Properties
Molecular Weight: 398.411 g/mol	logS: -5.79109	SlogP: 3.9096	Reactive groups: 1

Topological Properties
Globularity: 0.0312085	Sterimol/B1: 3.45081	Sterimol/B2: 3.67537	Sterimol/B3: 4.1366
Sterimol/B4: 4.74428	Sterimol/L: 23.1132

Surface and Volume Properties
Accessible surface: 694.531	Positive charged surface: 435.016	Negative charged surface: 259.515	Volume: 371
Hydrophobic surface: 545.597	Hydrophilic surface: 148.934

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.