MMsINC Database Search


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MMsINC code: MMs01491532

Type: Neutral
Formula: C₁₆H₁₂ClF₂NO₃

SMILES:

Clc1cc(F)ccc1C(OCC(=O)NCc1ccc(F)cc1)=O

InChI:

InChI=1/C16H12ClF2NO3/c17-14-7-12(19)5-6-13(14)16(22)23-9-15(21)20-8-10-1-3-11(18)4-2-10/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)=57.9225 kcal/mol

Physical Properties
Molecular Weight: 339.725 g/mol	logS: -5.03133	SlogP: 3.3578	Reactive groups: 0

Topological Properties
Globularity: 0.0334072	Sterimol/B1: 2.4208	Sterimol/B2: 3.76509	Sterimol/B3: 4.81883
Sterimol/B4: 5.29253	Sterimol/L: 19.0792

Surface and Volume Properties
Accessible surface: 570.523	Positive charged surface: 277.12	Negative charged surface: 293.403	Volume: 285.5
Hydrophobic surface: 485.059	Hydrophilic surface: 85.464

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.