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MMsINC code: MMs03242647

Type: Neutral
Formula: C₁₄H₁₈O₆

SMILES:

O(C)c1cc(C(OCC)=O)c(OC)cc1C(OCC)=O

InChI:

InChI=1/C14H18O6/c1-5-19-13(15)9-7-12(18-4)10(8-11(9)17-3)14(16)20-6-2/h7-8H,5-6H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.3661 kcal/mol

Physical Properties
Molecular Weight: 282.292 g/mol	logS: -2.90352	SlogP: 2.0572	Reactive groups: 0

Topological Properties
Globularity: 0.0170619	Sterimol/B1: 2.37932	Sterimol/B2: 2.38345	Sterimol/B3: 5.75215
Sterimol/B4: 6.42479	Sterimol/L: 17.1703

Surface and Volume Properties
Accessible surface: 549.256	Positive charged surface: 435.981	Negative charged surface: 113.274	Volume: 271.625
Hydrophobic surface: 431.169	Hydrophilic surface: 118.087

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.