MMsINC Database Search


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MMsINC code: MMs01972674

Type: Neutral
Formula: C₁₂H₁₁Cl₂NO₅

SMILES:

ClC(Cl)C(=O)Nc1cc(cc(c1)C(OC)=O)C(OC)=O

InChI:

InChI=1/C12H11Cl2NO5/c1-19-11(17)6-3-7(12(18)20-2)5-8(4-6)15-10(16)9(13)14/h3-5,9H,1-2H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.9091 kcal/mol

Physical Properties
Molecular Weight: 320.128 g/mol	logS: -3.76172	SlogP: 2.4219	Reactive groups: 0

Topological Properties
Globularity: 0.0252884	Sterimol/B1: 1.969	Sterimol/B2: 2.52135	Sterimol/B3: 3.06554
Sterimol/B4: 9.51184	Sterimol/L: 15.0229

Surface and Volume Properties
Accessible surface: 535.871	Positive charged surface: 296.116	Negative charged surface: 239.755	Volume: 260
Hydrophobic surface: 285.766	Hydrophilic surface: 250.105

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.