MMsINC Database Search


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MMsINC code: MMs00843362

Type: Neutral
Formula: C₁₂H₁₂ClFN₂O₂

SMILES:

Clc1cc(N2CC(CC2=O)C(=O)NC)ccc1F

InChI:

InChI=1/C12H12ClFN2O2/c1-15-12(18)7-4-11(17)16(6-7)8-2-3-10(14)9(13)5-8/h2-3,5,7H,4,6H2,1H3,(H,15,18)/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.2598 kcal/mol

Physical Properties
Molecular Weight: 270.691 g/mol	logS: -2.47006	SlogP: 1.578	Reactive groups: 0

Topological Properties
Globularity: 0.146182	Sterimol/B1: 2.41461	Sterimol/B2: 3.19273	Sterimol/B3: 4.91117
Sterimol/B4: 5.35222	Sterimol/L: 14.0252

Surface and Volume Properties
Accessible surface: 460.047	Positive charged surface: 263.046	Negative charged surface: 197.002	Volume: 230.5
Hydrophobic surface: 381.309	Hydrophilic surface: 78.738

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.