MMsINC Database Search


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MMsINC code: MMs01508795

Type: Neutral
Formula: C₁₆H₁₂Cl₂O₅

SMILES:

Clc1cc(Cl)ccc1OCC(Oc1ccc(cc1)C(OC)=O)=O

InChI:

InChI=1/C16H12Cl2O5/c1-21-16(20)10-2-5-12(6-3-10)23-15(19)9-22-14-7-4-11(17)8-13(14)18/h2-8H,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.4866 kcal/mol

Physical Properties
Molecular Weight: 355.173 g/mol	logS: -5.42607	SlogP: 3.7644	Reactive groups: 0

Topological Properties
Globularity: 0.0296219	Sterimol/B1: 2.53086	Sterimol/B2: 3.88891	Sterimol/B3: 4.12735
Sterimol/B4: 4.60902	Sterimol/L: 20.6652

Surface and Volume Properties
Accessible surface: 592.856	Positive charged surface: 296.283	Negative charged surface: 296.573	Volume: 299.875
Hydrophobic surface: 511.955	Hydrophilic surface: 80.901

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.