MMsINC Database Search


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MMsINC code: MMs01279585

Type: Neutral
Formula: C₁₃H₁₄O₅S

SMILES:

S(C)c1cc(OC)c(cc1)C(OC1CCOC1=O)=O

InChI:

InChI=1/C13H14O5S/c1-16-11-7-8(19-2)3-4-9(11)12(14)18-10-5-6-17-13(10)15/h3-4,7,10H,5-6H2,1-2H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.887 kcal/mol

Physical Properties
Molecular Weight: 282.316 g/mol	logS: -3.59717	SlogP: 1.8894	Reactive groups: 0

Topological Properties
Globularity: 0.0410261	Sterimol/B1: 2.49896	Sterimol/B2: 3.1385	Sterimol/B3: 3.79363
Sterimol/B4: 8.26021	Sterimol/L: 14.8376

Surface and Volume Properties
Accessible surface: 508.301	Positive charged surface: 324.988	Negative charged surface: 183.313	Volume: 249.125
Hydrophobic surface: 370.402	Hydrophilic surface: 137.899

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	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

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Ions/Tautomers related molecules: no related molecules available.