MMsINC Database Search


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MMsINC code: MMs00635162

Type: Neutral
Formula: C₁₂H₈Cl₂O₃

SMILES:

Clc1cccc(Cl)c1COC(=O)c1occc1

InChI:

InChI=1/C12H8Cl2O3/c13-9-3-1-4-10(14)8(9)7-17-12(15)11-5-2-6-16-11/h1-6H,7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.911 kcal/mol

Physical Properties
Molecular Weight: 271.099 g/mol	logS: -4.75466	SlogP: 4.2098	Reactive groups: 0

Topological Properties
Globularity: 0.106092	Sterimol/B1: 3.32222	Sterimol/B2: 4.74069	Sterimol/B3: 4.74998
Sterimol/B4: 4.81376	Sterimol/L: 14.2566

Surface and Volume Properties
Accessible surface: 463.156	Positive charged surface: 176.634	Negative charged surface: 286.523	Volume: 222.625
Hydrophobic surface: 409.489	Hydrophilic surface: 53.667

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.