MMsINC Database Search


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MMsINC code: MMs00647617

Type: Neutral
Formula: C₂₂H₂₂O₆

SMILES:

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

InChI:

InChI=1/C22H22O6/c1-4-15-6-8-16(9-7-15)28-20-13-26-19-12-17(10-11-18(19)21(20)23)27-14(3)22(24)25-5-2/h6-14H,4-5H2,1-3H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.697 kcal/mol

Physical Properties
Molecular Weight: 382.412 g/mol	logS: -6.40264	SlogP: 4.07487	Reactive groups: 1

Topological Properties
Globularity: 0.035261	Sterimol/B1: 3.18634	Sterimol/B2: 3.73225	Sterimol/B3: 4.13564
Sterimol/B4: 7.8203	Sterimol/L: 21.2879

Surface and Volume Properties
Accessible surface: 690.364	Positive charged surface: 424.742	Negative charged surface: 265.622	Volume: 365.125
Hydrophobic surface: 539.338	Hydrophilic surface: 151.026

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.