MMsINC Database Search


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MMsINC code: MMs01741054

Type: Neutral
Formula: C₁₄H₁₄O₈

SMILES:

O(C(OC)=O)c1cc(ccc1OC(OC)=O)\C=C\C(OC)=O

InChI:

InChI=1/C14H14O8/c1-18-12(15)7-5-9-4-6-10(21-13(16)19-2)11(8-9)22-14(17)20-3/h4-8H,1-3H3/b7-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.2129 kcal/mol

Physical Properties
Molecular Weight: 310.258 g/mol	logS: -3.11839	SlogP: 2.1632	Reactive groups: 0

Topological Properties
Globularity: 0.0370178	Sterimol/B1: 2.91052	Sterimol/B2: 3.43881	Sterimol/B3: 5.35934
Sterimol/B4: 6.16738	Sterimol/L: 17.1944

Surface and Volume Properties
Accessible surface: 567.644	Positive charged surface: 383.776	Negative charged surface: 183.868	Volume: 271
Hydrophobic surface: 423.122	Hydrophilic surface: 144.522

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.