MMsINC Database Search


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MMsINC code: MMs02709784

Type: Neutral
Formula: C₁₅H₁₁Cl₂NO₃

SMILES:

Clc1ccc(NC(=O)c2cc(Cl)ccc2)cc1C(OC)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.3229 kcal/mol

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

Topological Properties
Globularity: 0.0259815	Sterimol/B1: 2.43879	Sterimol/B2: 3.06837	Sterimol/B3: 3.22047
Sterimol/B4: 8.26703	Sterimol/L: 15.0467

Surface and Volume Properties
Accessible surface: 537.607	Positive charged surface: 262.846	Negative charged surface: 274.761	Volume: 273.875
Hydrophobic surface: 469.693	Hydrophilic surface: 67.914

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.