MMsINC Database Search


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MMsINC code: MMs01328573

Type: Neutral
Formula: C₂₂H₁₈O₆

SMILES:

Oc1ccc(cc1)C(OCc1ccc(cc1)COC(=O)c1ccc(O)cc1)=O

InChI:

InChI=1/C22H18O6/c23-19-9-5-17(6-10-19)21(25)27-13-15-1-2-16(4-3-15)14-28-22(26)18-7-11-20(24)12-8-18/h1-12,23-24H,13-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.5404 kcal/mol

Physical Properties
Molecular Weight: 378.38 g/mol	logS: -4.96024	SlogP: 4.3446	Reactive groups: 0

Topological Properties
Globularity: 0.0180357	Sterimol/B1: 2.42032	Sterimol/B2: 3.9661	Sterimol/B3: 4.75095
Sterimol/B4: 4.81526	Sterimol/L: 22.4702

Surface and Volume Properties
Accessible surface: 678.969	Positive charged surface: 394	Negative charged surface: 284.969	Volume: 353.625
Hydrophobic surface: 493.56	Hydrophilic surface: 185.409

Pharmacophoric Properties
Hydrogen bond donors: 2	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.