MMsINC Database Search


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MMsINC code: MMs01383014

Type: Neutral
Formula: C₁₁H₈Cl₂O₅

SMILES:

Clc1cc(cc(Cl)c1O)C(OC1CCOC1=O)=O

InChI:

InChI=1/C11H8Cl2O5/c12-6-3-5(4-7(13)9(6)14)10(15)18-8-1-2-17-11(8)16/h3-4,8,14H,1-2H2/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.7018 kcal/mol

Physical Properties
Molecular Weight: 291.086 g/mol	logS: -3.63202	SlogP: 2.1713	Reactive groups: 0

Topological Properties
Globularity: 0.044701	Sterimol/B1: 2.785	Sterimol/B2: 3.15737	Sterimol/B3: 3.78806
Sterimol/B4: 6.40673	Sterimol/L: 13.8432

Surface and Volume Properties
Accessible surface: 467.202	Positive charged surface: 212.633	Negative charged surface: 254.569	Volume: 226.375
Hydrophobic surface: 330.878	Hydrophilic surface: 136.324

Pharmacophoric Properties
Hydrogen bond donors: 1	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.