MMsINC Database Search


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MMsINC code: MMs03235977

Type: Neutral
Formula: C₁₄H₁₈O₆

SMILES:

O(C(=O)CC)c1cc(OC)c(OC(=O)CC)cc1OC

InChI:

InChI=1/C14H18O6/c1-5-13(15)19-11-7-10(18-4)12(8-9(11)17-3)20-14(16)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)=82.4296 kcal/mol

Physical Properties
Molecular Weight: 282.292 g/mol	logS: -2.59622	SlogP: 2.3346	Reactive groups: 0

Topological Properties
Globularity: 0.127493	Sterimol/B1: 2.07637	Sterimol/B2: 5.113	Sterimol/B3: 5.58579
Sterimol/B4: 6.07808	Sterimol/L: 15.7005

Surface and Volume Properties
Accessible surface: 550.356	Positive charged surface: 410.901	Negative charged surface: 139.454	Volume: 267
Hydrophobic surface: 434.986	Hydrophilic surface: 115.37

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.