MMsINC Database Search


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MMsINC code: MMs02351323

Type: Neutral
Formula: C₁₃H₁₄O₇

SMILES:

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

InChI:

InChI=1/C13H14O7/c1-7(14)18-11-6-13(20-9(3)16)12(19-8(2)15)5-10(11)17-4/h5-6H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.4656 kcal/mol

Physical Properties
Molecular Weight: 282.248 g/mol	logS: -2.49582	SlogP: 1.4711	Reactive groups: 0

Topological Properties
Globularity: 0.101484	Sterimol/B1: 2.64144	Sterimol/B2: 2.69539	Sterimol/B3: 4.73686
Sterimol/B4: 7.55891	Sterimol/L: 13.2651

Surface and Volume Properties
Accessible surface: 523.717	Positive charged surface: 327.788	Negative charged surface: 195.929	Volume: 250.125
Hydrophobic surface: 401.608	Hydrophilic surface: 122.109

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.