MMsINC Database Search


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MMsINC code: MMs02283048

Type: Neutral
Formula: C₁₄H₁₈O₅S

SMILES:

S(C(CC(O)=O)C(O)=O)C(Cc1ccc(OC)cc1)C

InChI:

InChI=1/C14H18O5S/c1-9(20-12(14(17)18)8-13(15)16)7-10-3-5-11(19-2)6-4-10/h3-6,9,12H,7-8H2,1-2H3,(H,15,16)(H,17,18)/t9-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.6794 kcal/mol

Physical Properties
Molecular Weight: 298.359 g/mol	logS: -2.66298	SlogP: 2.28727	Reactive groups: 0

Topological Properties
Globularity: 0.0982483	Sterimol/B1: 2.45858	Sterimol/B2: 3.22734	Sterimol/B3: 4.00356
Sterimol/B4: 8.58854	Sterimol/L: 14.7506

Surface and Volume Properties
Accessible surface: 512.524	Positive charged surface: 342.255	Negative charged surface: 170.269	Volume: 272.75
Hydrophobic surface: 318.011	Hydrophilic surface: 194.513

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	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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Ions/Tautomers related molecules

MMs02283049
NCID-ZINC01640993