MMsINC Database Search


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MMsINC code: MMs02650705

Type: Ionized
Formula: C₁₆H₁₆O₈-2

SMILES:

O(C(=O)c1cc(C(=O)[O-])c(cc1C(=O)[O-])C(OC(C)C)=O)C(C)C

InChI:

InChI=1/C16H18O8/c1-7(2)23-15(21)11-5-10(14(19)20)12(6-9(11)13(17)18)16(22)24-8(3)4/h5-8H,1-4H3,(H,17,18)(H,19,20)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.3487 kcal/mol

Physical Properties
Molecular Weight: 336.296 g/mol	logS: -3.91688	SlogP: -0.456	Reactive groups: 0

Topological Properties
Globularity: 0.0948265	Sterimol/B1: 2.129	Sterimol/B2: 4.93061	Sterimol/B3: 5.57543
Sterimol/B4: 5.95594	Sterimol/L: 16.0334

Surface and Volume Properties
Accessible surface: 568.298	Positive charged surface: 293.011	Negative charged surface: 275.287	Volume: 295
Hydrophobic surface: 288.675	Hydrophilic surface: 279.623

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 4	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

search links for this molecule:

Parent related molecule:

MMs02650704
PUBCHEM-ZINC00289542