MMsINC Database Search


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MMsINC code: MMs02821678

Type: Neutral
Formula: C₁₈H₁₈O₅

SMILES:

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

InChI:

InChI=1/C18H18O5/c1-13(19)21-11-15-3-7-17(8-4-15)23-18-9-5-16(6-10-18)12-22-14(2)20/h3-10H,11-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.6055 kcal/mol

Physical Properties
Molecular Weight: 314.337 g/mol	logS: -3.94577	SlogP: 4.1379	Reactive groups: 0

Topological Properties
Globularity: 0.0398779	Sterimol/B1: 2.36516	Sterimol/B2: 3.06252	Sterimol/B3: 4.0815
Sterimol/B4: 6.76051	Sterimol/L: 20.279

Surface and Volume Properties
Accessible surface: 614.277	Positive charged surface: 364.97	Negative charged surface: 249.306	Volume: 302.5
Hydrophobic surface: 507.949	Hydrophilic surface: 106.328

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.