MMsINC Database Search


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MMsINC code: MMs00584305

Type: Neutral
Formula: C₁₅H₁₃ClFNO₂

SMILES:

Clc1ccc(OCC(=O)Nc2cc(F)c(cc2)C)cc1

InChI:

InChI=1/C15H13ClFNO2/c1-10-2-5-12(8-14(10)17)18-15(19)9-20-13-6-3-11(16)4-7-13/h2-8H,9H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.738 kcal/mol

Physical Properties
Molecular Weight: 293.725 g/mol	logS: -4.62143	SlogP: 3.80502	Reactive groups: 0

Topological Properties
Globularity: 0.0129602	Sterimol/B1: 2.50499	Sterimol/B2: 2.61875	Sterimol/B3: 3.23615
Sterimol/B4: 4.60076	Sterimol/L: 18.5254

Surface and Volume Properties
Accessible surface: 531.143	Positive charged surface: 265.849	Negative charged surface: 265.295	Volume: 261.875
Hydrophobic surface: 475.921	Hydrophilic surface: 55.222

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.