MMsINC Database Search


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MMsINC code: MMs03396466

Type: Ionized
Formula: C₁₁H₁₆ClFN+

SMILES:

Clc1cccc(F)c1C[NH2+]CC(C)C

InChI:

InChI=1/C11H15ClFN/c1-8(2)6-14-7-9-10(12)4-3-5-11(9)13/h3-5,8,14H,6-7H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.1558 kcal/mol

Physical Properties
Molecular Weight: 216.707 g/mol	logS: -2.86101	SlogP: 2.4649	Reactive groups: 0

Topological Properties
Globularity: 0.10731	Sterimol/B1: 3.10574	Sterimol/B2: 4.02218	Sterimol/B3: 4.16579
Sterimol/B4: 4.38295	Sterimol/L: 13.5834

Surface and Volume Properties
Accessible surface: 439.632	Positive charged surface: 262.492	Negative charged surface: 177.139	Volume: 213.875
Hydrophobic surface: 385.056	Hydrophilic surface: 54.576

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs03396465
PUBCHEM-ZINC05817282