MMsINC Database Search


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MMsINC code: MMs01482948

Type: Neutral
Formula: C₁₄H₁₀Cl₂O₅

SMILES:

Clc1cc(Cl)ccc1C(OCc1oc(cc1)C(OC)=O)=O

InChI:

InChI=1/C14H10Cl2O5/c1-19-14(18)12-5-3-9(21-12)7-20-13(17)10-4-2-8(15)6-11(10)16/h2-6H,7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.1534 kcal/mol

Physical Properties
Molecular Weight: 329.135 g/mol	logS: -5.28931	SlogP: 3.9964	Reactive groups: 0

Topological Properties
Globularity: 0.0720077	Sterimol/B1: 2.84461	Sterimol/B2: 2.89022	Sterimol/B3: 4.89105
Sterimol/B4: 6.1301	Sterimol/L: 16.9306

Surface and Volume Properties
Accessible surface: 552.06	Positive charged surface: 273.471	Negative charged surface: 278.589	Volume: 268.375
Hydrophobic surface: 459.263	Hydrophilic surface: 92.797

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.