MMsINC Database Search


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MMsINC code: MMs01401022

Type: Neutral
Formula: C₁₇H₁₄Cl₂O₅

SMILES:

Clc1ccc(Cl)cc1C(OCC(=O)c1cc(OC)c(OC)cc1)=O

InChI:

InChI=1/C17H14Cl2O5/c1-22-15-6-3-10(7-16(15)23-2)14(20)9-24-17(21)12-8-11(18)4-5-13(12)19/h3-8H,9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.408 kcal/mol

Physical Properties
Molecular Weight: 369.2 g/mol	logS: -5.4352	SlogP: 4.0503	Reactive groups: 0

Topological Properties
Globularity: 0.00585227	Sterimol/B1: 2.37311	Sterimol/B2: 2.38059	Sterimol/B3: 2.92502
Sterimol/B4: 7.53663	Sterimol/L: 18.2624

Surface and Volume Properties
Accessible surface: 614.183	Positive charged surface: 340.886	Negative charged surface: 273.297	Volume: 315.5
Hydrophobic surface: 531.788	Hydrophilic surface: 82.395

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