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MMsINC code: MMs02348315

Type: Ionized
Formula: C₁₃H₁₄ClFNO₃-

SMILES:

ClCCN(CCF)c1ccc(cc1)CC(=O)C(=O)[O-]

InChI:

InChI=1/C13H15ClFNO3/c14-5-7-16(8-6-15)11-3-1-10(2-4-11)9-12(17)13(18)19/h1-4H,5-9H2,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.9589 kcal/mol

Physical Properties
Molecular Weight: 286.71 g/mol	logS: -3.02393	SlogP: 0.56277	Reactive groups: 1

Topological Properties
Globularity: 0.0682466	Sterimol/B1: 3.01995	Sterimol/B2: 3.42287	Sterimol/B3: 4.56097
Sterimol/B4: 5.7061	Sterimol/L: 14.6945

Surface and Volume Properties
Accessible surface: 499.239	Positive charged surface: 247.597	Negative charged surface: 251.642	Volume: 256.5
Hydrophobic surface: 253.057	Hydrophilic surface: 246.182

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

search links for this molecule:

Parent related molecule:

MMs02348314
NCID-ZINC01724308