MMsINC Database Search


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MMsINC code: MMs00702035

Type: Neutral
Formula: C₁₂H₁₁ClFNO

SMILES:

Clc1cccc(F)c1\C=C\C(=O)NCC=C

InChI:

InChI=1/C12H11ClFNO/c1-2-8-15-12(16)7-6-9-10(13)4-3-5-11(9)14/h2-7H,1,8H2,(H,15,16)/b7-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.1184 kcal/mol

Physical Properties
Molecular Weight: 239.677 g/mol	logS: -3.56233	SlogP: 2.7945	Reactive groups: 0

Topological Properties
Globularity: 0.0315972	Sterimol/B1: 3.06791	Sterimol/B2: 3.24275	Sterimol/B3: 3.3676
Sterimol/B4: 4.74887	Sterimol/L: 15.4246

Surface and Volume Properties
Accessible surface: 465.043	Positive charged surface: 230.873	Negative charged surface: 234.17	Volume: 219
Hydrophobic surface: 352.183	Hydrophilic surface: 112.86

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.