MMsINC Database Search


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MMsINC code: MMs02963448

Type: Neutral
Formula: C₁₅H₁₂Cl₂FNO₂

SMILES:

Clc1cc(Cl)ccc1C(=O)NCCOc1ccccc1F

InChI:

InChI=1/C15H12Cl2FNO2/c16-10-5-6-11(12(17)9-10)15(20)19-7-8-21-14-4-2-1-3-13(14)18/h1-6,9H,7-8H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.4219 kcal/mol

Physical Properties
Molecular Weight: 328.17 g/mol	logS: -5.13929	SlogP: 3.9413	Reactive groups: 0

Topological Properties
Globularity: 0.0489354	Sterimol/B1: 2.3016	Sterimol/B2: 4.60096	Sterimol/B3: 4.68344
Sterimol/B4: 4.79238	Sterimol/L: 16.3088

Surface and Volume Properties
Accessible surface: 544.245	Positive charged surface: 245.362	Negative charged surface: 298.883	Volume: 278.25
Hydrophobic surface: 510.626	Hydrophilic surface: 33.619

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.