MMsINC Database Search


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MMsINC code: MMs01448352

Type: Neutral
Formula: C₁₈H₁₈O₅

SMILES:

O(CCOC(=O)c1cccc(C)c1O)c1ccccc1C(=O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.936 kcal/mol

Physical Properties
Molecular Weight: 314.337 g/mol	logS: -3.72212	SlogP: 3.13902	Reactive groups: 0

Topological Properties
Globularity: 0.067465	Sterimol/B1: 3.47176	Sterimol/B2: 4.16837	Sterimol/B3: 4.5394
Sterimol/B4: 5.39167	Sterimol/L: 17.0784

Surface and Volume Properties
Accessible surface: 579.707	Positive charged surface: 368.141	Negative charged surface: 211.566	Volume: 299.625
Hydrophobic surface: 483.982	Hydrophilic surface: 95.725

Pharmacophoric Properties
Hydrogen bond donors: 1	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.