MMsINC Database Search


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MMsINC code: MMs02268461

Type: Ionized
Formula: C₁₃H₁₆O₇-2

SMILES:

O=C1CC(CCC1(C(OCC)=O)C)C(C(=O)[O-])C(=O)[O-]

InChI:

InChI=1/C13H18O7/c1-3-20-12(19)13(2)5-4-7(6-8(13)14)9(10(15)16)11(17)18/h7,9H,3-6H2,1-2H3,(H,15,16)(H,17,18)/p-2/t7-,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.9857 kcal/mol

Physical Properties
Molecular Weight: 284.264 g/mol	logS: -1.70866	SlogP: -1.959	Reactive groups: 0

Topological Properties
Globularity: 0.20899	Sterimol/B1: 2.2108	Sterimol/B2: 4.1022	Sterimol/B3: 4.19054
Sterimol/B4: 7.27289	Sterimol/L: 12.1549

Surface and Volume Properties
Accessible surface: 478.195	Positive charged surface: 250.277	Negative charged surface: 227.918	Volume: 249.625
Hydrophobic surface: 236.176	Hydrophilic surface: 242.019

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

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:

MMs02268460
NCID-ZINC01620200