MMsINC Database Search


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MMsINC code: MMs00618344

Type: Neutral
Formula: C₁₆H₁₄ClF₂NO₂

SMILES:

Clc1c(cc(OCC(=O)Nc2ccc(F)cc2F)cc1C)C

InChI:

InChI=1/C16H14ClF2NO2/c1-9-5-12(6-10(2)16(9)17)22-8-15(21)20-14-4-3-11(18)7-13(14)19/h3-7H,8H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.0904 kcal/mol

Physical Properties
Molecular Weight: 325.742 g/mol	logS: -5.07688	SlogP: 4.25254	Reactive groups: 0

Topological Properties
Globularity: 0.0155096	Sterimol/B1: 2.40032	Sterimol/B2: 2.54093	Sterimol/B3: 3.09829
Sterimol/B4: 7.02852	Sterimol/L: 17.8239

Surface and Volume Properties
Accessible surface: 549.085	Positive charged surface: 278.627	Negative charged surface: 270.458	Volume: 280.375
Hydrophobic surface: 497.833	Hydrophilic surface: 51.252

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.