MMsINC Database Search


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MMsINC code: MMs02812866

Type: Ionized
Formula: C₆H₃O₈-3

SMILES:

OC(C(C(=O)C(=O)[O-])C(=O)[O-])C(=O)[O-]

InChI:

InChI=1/C6H6O8/c7-2(5(11)12)1(4(9)10)3(8)6(13)14/h1-2,7H,(H,9,10)(H,11,12)(H,13,14)/p-3/t1-,2-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.4648 kcal/mol

Physical Properties
Molecular Weight: 203.082 g/mol	logS: -0.2447	SlogP: -6.2177	Reactive groups: 0

Topological Properties
Globularity: 0.266814	Sterimol/B1: 2.92935	Sterimol/B2: 3.80659	Sterimol/B3: 3.94864
Sterimol/B4: 4.05272	Sterimol/L: 10.1196

Surface and Volume Properties
Accessible surface: 329.887	Positive charged surface: 86.8999	Negative charged surface: 242.987	Volume: 139.375
Hydrophobic surface: 20.5565	Hydrophilic surface: 309.3305

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 6	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

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Parent related molecule:

MMs02812865
PUBCHEM-ZINC01529331