MMsINC Database Search


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MMsINC code: MMs00855234

Type: Neutral
Formula: C₁₃H₁₀Cl₂O₄

SMILES:

Clc1ccc(Cl)cc1OCc1oc(cc1)C(OC)=O

InChI:

InChI=1/C13H10Cl2O4/c1-17-13(16)11-5-3-9(19-11)7-18-12-6-8(14)2-4-10(12)15/h2-6H,7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.8839 kcal/mol

Physical Properties
Molecular Weight: 301.125 g/mol	logS: -4.95796	SlogP: 4.2184	Reactive groups: 0

Topological Properties
Globularity: 0.0757964	Sterimol/B1: 2.45073	Sterimol/B2: 4.14581	Sterimol/B3: 5.30366
Sterimol/B4: 6.12306	Sterimol/L: 15.7844

Surface and Volume Properties
Accessible surface: 525.2	Positive charged surface: 251.716	Negative charged surface: 273.484	Volume: 251.25
Hydrophobic surface: 460.65	Hydrophilic surface: 64.55

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.