MMsINC Database Search


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MMsINC code: MMs02584557

Type: Neutral
Formula: C₁₃H₁₀Cl₂O₃

SMILES:

Clc1cc(Cl)ccc1-c1oc(C(OC)=O)c(c1)C

InChI:

InChI=1/C13H10Cl2O3/c1-7-5-11(18-12(7)13(16)17-2)9-4-3-8(14)6-10(9)15/h3-6H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.3352 kcal/mol

Physical Properties
Molecular Weight: 285.126 g/mol	logS: -5.54241	SlogP: 4.34842	Reactive groups: 0

Topological Properties
Globularity: 0.051799	Sterimol/B1: 2.22485	Sterimol/B2: 2.39609	Sterimol/B3: 4.21672
Sterimol/B4: 7.35299	Sterimol/L: 14.8886

Surface and Volume Properties
Accessible surface: 489.982	Positive charged surface: 250.686	Negative charged surface: 239.296	Volume: 240.625
Hydrophobic surface: 443.136	Hydrophilic surface: 46.846

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.