MMsINC Database Search


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MMsINC code: MMs02557708

Type: Neutral
Formula: C₂₆H₂₂O₇

SMILES:

O1C=C(Oc2ccc(cc2)CC)C(=O)c2c1cc(OC(=O)c1cc(OC)c(OC)cc1)cc2

InChI:

InChI=1/C26H22O7/c1-4-16-5-8-18(9-6-16)32-24-15-31-22-14-19(10-11-20(22)25(24)27)33-26(28)17-7-12-21(29-2)23(13-17)30-3/h5-15H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=153.902 kcal/mol

Physical Properties
Molecular Weight: 446.455 g/mol	logS: -7.50449	SlogP: 4.98087	Reactive groups: 1

Topological Properties
Globularity: 0.0450838	Sterimol/B1: 3.2666	Sterimol/B2: 4.24065	Sterimol/B3: 5.12207
Sterimol/B4: 6.32224	Sterimol/L: 24.1812

Surface and Volume Properties
Accessible surface: 761.941	Positive charged surface: 490.948	Negative charged surface: 270.993	Volume: 412.5
Hydrophobic surface: 649.071	Hydrophilic surface: 112.87

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

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.