MMsINC Database Search


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MMsINC code: MMs00629843

Type: Ionized
Formula: C₁₆H₁₅O₅S-

SMILES:

s1c(-c2ccc(OC)cc2)c(cc1C(=O)[O-])CC(OCC)=O

InChI:

InChI=1/C16H16O5S/c1-3-21-14(17)9-11-8-13(16(18)19)22-15(11)10-4-6-12(20-2)7-5-10/h4-8H,3,9H2,1-2H3,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.918 kcal/mol

Physical Properties
Molecular Weight: 319.357 g/mol	logS: -4.63737	SlogP: 1.89277	Reactive groups: 1

Topological Properties
Globularity: 0.0901391	Sterimol/B1: 2.26635	Sterimol/B2: 3.13765	Sterimol/B3: 3.45485
Sterimol/B4: 11.4382	Sterimol/L: 14.1526

Surface and Volume Properties
Accessible surface: 567.367	Positive charged surface: 339.037	Negative charged surface: 228.331	Volume: 291.75
Hydrophobic surface: 415.136	Hydrophilic surface: 152.231

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

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:

MMs00629842
CHEMBRIDGE-ZINC00478456