MMsINC Database Search


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MMsINC code: MMs00487857

Type: Ionized
Formula: C₁₃H₁₆NO₆S-

SMILES:

S(=O)(=O)(N1CCCC1C(=O)[O-])c1cc(OC)c(OC)cc1

InChI:

InChI=1/C13H17NO6S/c1-19-11-6-5-9(8-12(11)20-2)21(17,18)14-7-3-4-10(14)13(15)16/h5-6,8,10H,3-4,7H2,1-2H3,(H,15,16)/p-1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.0342 kcal/mol

Physical Properties
Molecular Weight: 314.338 g/mol	logS: -2.20787	SlogP: -0.3932	Reactive groups: 0

Topological Properties
Globularity: 0.172077	Sterimol/B1: 2.79286	Sterimol/B2: 2.92344	Sterimol/B3: 5.52815
Sterimol/B4: 7.25912	Sterimol/L: 13.1418

Surface and Volume Properties
Accessible surface: 505.419	Positive charged surface: 331.28	Negative charged surface: 174.139	Volume: 271.875
Hydrophobic surface: 358.131	Hydrophilic surface: 147.288

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 2	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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Parent related molecule:

MMs00487856
CHEMBLOCK-ZINC00037315