MMsINC Database Search


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MMsINC code: MMs03495287

Type: Neutral
Formula: C₁₆H₁₄Cl₂O₅

SMILES:

Clc1cc(O)c(Cl)cc1Oc1ccc(OC(C(OC)=O)C)cc1

InChI:

InChI=1/C16H14Cl2O5/c1-9(16(20)21-2)22-10-3-5-11(6-4-10)23-15-8-12(17)14(19)7-13(15)18/h3-9,19H,1-2H3/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.104 kcal/mol

Physical Properties
Molecular Weight: 357.189 g/mol	logS: -5.05998	SlogP: 4.4316	Reactive groups: 0

Topological Properties
Globularity: 0.0544824	Sterimol/B1: 2.91489	Sterimol/B2: 3.39711	Sterimol/B3: 4.76499
Sterimol/B4: 6.36425	Sterimol/L: 17.7273

Surface and Volume Properties
Accessible surface: 582.38	Positive charged surface: 307.489	Negative charged surface: 274.891	Volume: 300.5
Hydrophobic surface: 474.066	Hydrophilic surface: 108.314

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.