MMsINC Database Search


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MMsINC code: MMs02125611

Type: Ionized
Formula: C₉H₁₁O₇S-

SMILES:

S(Oc1ccc(cc1OC)C(O)CO)(=O)(=O)[O-]

InChI:

InChI=1/C9H12O7S/c1-15-9-4-6(7(11)5-10)2-3-8(9)16-17(12,13)14/h2-4,7,10-11H,5H2,1H3,(H,12,13,14)/p-1/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.8033 kcal/mol

Physical Properties
Molecular Weight: 263.246 g/mol	logS: -1.25811	SlogP: -0.3446	Reactive groups: 0

Topological Properties
Globularity: 0.0840933	Sterimol/B1: 2.15998	Sterimol/B2: 3.11758	Sterimol/B3: 3.33404
Sterimol/B4: 7.86578	Sterimol/L: 13.6702

Surface and Volume Properties
Accessible surface: 442.629	Positive charged surface: 242.624	Negative charged surface: 200.005	Volume: 207.875
Hydrophobic surface: 224.431	Hydrophilic surface: 218.198

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 3	Basic groups: 0
Chiral centers: 1

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:

MMs02125610
LOPAC-ZINC02168692