MMsINC Database Search


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MMsINC code: MMs01400981

Type: Neutral
Formula: C₁₆H₁₂Cl₂FNO₃

SMILES:

Clc1ccc(Cl)cc1C(OCC(=O)NCc1ccc(F)cc1)=O

InChI:

InChI=1/C16H12Cl2FNO3/c17-11-3-6-14(18)13(7-11)16(22)23-9-15(21)20-8-10-1-4-12(19)5-2-10/h1-7H,8-9H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.7392 kcal/mol

Physical Properties
Molecular Weight: 356.18 g/mol	logS: -5.47064	SlogP: 3.8721	Reactive groups: 0

Topological Properties
Globularity: 0.0335128	Sterimol/B1: 2.42103	Sterimol/B2: 4.8186	Sterimol/B3: 4.9235
Sterimol/B4: 5.33433	Sterimol/L: 18.8259

Surface and Volume Properties
Accessible surface: 591.31	Positive charged surface: 267.872	Negative charged surface: 323.438	Volume: 299
Hydrophobic surface: 505.847	Hydrophilic surface: 85.463

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.