MMsINC Database Search


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MMsINC code: MMs01417665

Type: Neutral
Formula: C₁₆H₁₂ClF₂NO₃

SMILES:

Clc1ccc(cc1)CNC(=O)COC(=O)c1c(F)cccc1F

InChI:

InChI=1/C16H12ClF2NO3/c17-11-6-4-10(5-7-11)8-20-14(21)9-23-16(22)15-12(18)2-1-3-13(15)19/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)=49.6941 kcal/mol

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

Topological Properties
Globularity: 0.0326366	Sterimol/B1: 2.82693	Sterimol/B2: 3.87848	Sterimol/B3: 3.87981
Sterimol/B4: 4.41648	Sterimol/L: 19.7491

Surface and Volume Properties
Accessible surface: 580.231	Positive charged surface: 268.801	Negative charged surface: 311.43	Volume: 286
Hydrophobic surface: 489.623	Hydrophilic surface: 90.608

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.