MMsINC Database Search


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MMsINC code: MMs02358077

Type: Ionized
Formula: C₁₃H₁₆ClFNO₂-

SMILES:

ClCCN(CCF)c1ccc(cc1)CCC(=O)[O-]

InChI:

InChI=1/C13H17ClFNO2/c14-7-9-16(10-8-15)12-4-1-11(2-5-12)3-6-13(17)18/h1-2,4-5H,3,6-10H2,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.5669 kcal/mol

Physical Properties
Molecular Weight: 272.727 g/mol	logS: -2.5745	SlogP: 1.38377	Reactive groups: 1

Topological Properties
Globularity: 0.0663134	Sterimol/B1: 2.99707	Sterimol/B2: 3.09141	Sterimol/B3: 4.382
Sterimol/B4: 5.90319	Sterimol/L: 14.6884

Surface and Volume Properties
Accessible surface: 499.274	Positive charged surface: 263.888	Negative charged surface: 235.386	Volume: 254.875
Hydrophobic surface: 285.512	Hydrophilic surface: 213.762

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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:

MMs02358076
NCID-ZINC01736782