MMsINC Database Search


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MMsINC code: MMs02704062

Type: Neutral
Formula: C₁₅H₁₁Cl₂NO₃

SMILES:

Clc1ccccc1C(=O)Nc1cc(C(OC)=O)c(Cl)cc1

InChI:

InChI=1/C15H11Cl2NO3/c1-21-15(20)11-8-9(6-7-13(11)17)18-14(19)10-4-2-3-5-12(10)16/h2-8H,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.7224 kcal/mol

Physical Properties
Molecular Weight: 324.163 g/mol	logS: -5.20518	SlogP: 4.0323	Reactive groups: 0

Topological Properties
Globularity: 0.0263554	Sterimol/B1: 2.33985	Sterimol/B2: 2.43292	Sterimol/B3: 3.94626
Sterimol/B4: 8.28004	Sterimol/L: 15.075

Surface and Volume Properties
Accessible surface: 532.083	Positive charged surface: 271.808	Negative charged surface: 260.275	Volume: 273.375
Hydrophobic surface: 473.51	Hydrophilic surface: 58.573

Pharmacophoric Properties
Hydrogen bond donors: 1	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.