MMsINC Database Search


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MMsINC code: MMs00635853

Type: Neutral
Formula: C₁₃H₁₅ClO₅

SMILES:

Clc1cc(OC(C(OCC)=O)C)c(OC)cc1C=O

InChI:

InChI=1/C13H15ClO5/c1-4-18-13(16)8(2)19-12-6-10(14)9(7-15)5-11(12)17-3/h5-8H,4H2,1-3H3/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.8459 kcal/mol

Physical Properties
Molecular Weight: 286.711 g/mol	logS: -3.28863	SlogP: 2.4915	Reactive groups: 1

Topological Properties
Globularity: 0.0544438	Sterimol/B1: 2.30834	Sterimol/B2: 4.61438	Sterimol/B3: 5.49089
Sterimol/B4: 5.68391	Sterimol/L: 15.6516

Surface and Volume Properties
Accessible surface: 518.651	Positive charged surface: 339.684	Negative charged surface: 178.967	Volume: 255.25
Hydrophobic surface: 373.954	Hydrophilic surface: 144.697

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.