MMsINC Database Search


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MMsINC code: MMs00099449

Type: Neutral
Formula: C₁₆H₁₃Cl₂NO₃

SMILES:

Clc1cc(Cl)ccc1C(=O)Nc1cc(ccc1)C(OCC)=O

InChI:

InChI=1/C16H13Cl2NO3/c1-2-22-16(21)10-4-3-5-12(8-10)19-15(20)13-7-6-11(17)9-14(13)18/h3-9H,2H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.4475 kcal/mol

Physical Properties
Molecular Weight: 338.19 g/mol	logS: -5.53239	SlogP: 4.4224	Reactive groups: 0

Topological Properties
Globularity: 0.0176484	Sterimol/B1: 2.62926	Sterimol/B2: 3.49811	Sterimol/B3: 3.82655
Sterimol/B4: 6.34525	Sterimol/L: 18.7742

Surface and Volume Properties
Accessible surface: 574.12	Positive charged surface: 275.277	Negative charged surface: 298.842	Volume: 291.75
Hydrophobic surface: 482.888	Hydrophilic surface: 91.232

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.