MMsINC Database Search


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MMsINC code: MMs03197571

Type: Ionized
Formula: C₁₃H₁₄O₆-2

SMILES:

O(C)c1cc(ccc1OC)C(CC(=O)[O-])CC(=O)[O-]

InChI:

InChI=1/C13H16O6/c1-18-10-4-3-8(5-11(10)19-2)9(6-12(14)15)7-13(16)17/h3-5,9H,6-7H2,1-2H3,(H,14,15)(H,16,17)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.1326 kcal/mol

Physical Properties
Molecular Weight: 266.249 g/mol	logS: -1.67165	SlogP: -0.9326	Reactive groups: 0

Topological Properties
Globularity: 0.168771	Sterimol/B1: 2.25338	Sterimol/B2: 4.18772	Sterimol/B3: 5.03362
Sterimol/B4: 7.1151	Sterimol/L: 13.7199

Surface and Volume Properties
Accessible surface: 480.465	Positive charged surface: 297.982	Negative charged surface: 182.483	Volume: 242.5
Hydrophobic surface: 293.61	Hydrophilic surface: 186.855

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

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Parent related molecule:

MMs03197570
PUBCHEM-ZINC05074141