MMsINC Database Search


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MMsINC code: MMs01958900

Type: Neutral
Formula: C₁₅H₁₆ClFN+

SMILES:

Clc1ccc(cc1)C(CC[NH3+])c1ccc(F)cc1

InChI:

InChI=1/C15H15ClFN/c16-13-5-1-11(2-6-13)15(9-10-18)12-3-7-14(17)8-4-12/h1-8,15H,9-10,18H2/p+1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.9031 kcal/mol

Physical Properties
Molecular Weight: 264.751 g/mol	logS: -3.96038	SlogP: 3.243	Reactive groups: 0

Topological Properties
Globularity: 0.245886	Sterimol/B1: 2.90356	Sterimol/B2: 4.63444	Sterimol/B3: 4.86694
Sterimol/B4: 6.44409	Sterimol/L: 13.0201

Surface and Volume Properties
Accessible surface: 492.594	Positive charged surface: 281.28	Negative charged surface: 211.314	Volume: 256.5
Hydrophobic surface: 412.609	Hydrophilic surface: 79.985

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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

MMs01958901
IBS-ZINC06645473