MMsINC Database Search


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MMsINC code: MMs00712385

Type: Neutral
Formula: C₁₄H₁₂ClFN₂O₂

SMILES:

Clc1cccc(F)c1-c1noc(C)c1C(=O)NCC=C

InChI:

InChI=1/C14H12ClFN2O2/c1-3-7-17-14(19)11-8(2)20-18-13(11)12-9(15)5-4-6-10(12)16/h3-6H,1,7H2,2H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.917 kcal/mol

Physical Properties
Molecular Weight: 294.713 g/mol	logS: -4.41143	SlogP: 3.35832	Reactive groups: 0

Topological Properties
Globularity: 0.164396	Sterimol/B1: 2.55443	Sterimol/B2: 3.66166	Sterimol/B3: 4.70907
Sterimol/B4: 8.16795	Sterimol/L: 12.4878

Surface and Volume Properties
Accessible surface: 512.012	Positive charged surface: 240.843	Negative charged surface: 271.169	Volume: 259.375
Hydrophobic surface: 403.701	Hydrophilic surface: 108.311

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.