MMsINC Database Search


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MMsINC code: MMs01371353

Type: Ionized
Formula: C₁₆H₁₇ClFN₂O+

SMILES:

Clc1ccccc1NC(=O)C[NH+](Cc1cc(F)ccc1)C

InChI:

InChI=1/C16H16ClFN2O/c1-20(10-12-5-4-6-13(18)9-12)11-16(21)19-15-8-3-2-7-14(15)17/h2-9H,10-11H2,1H3,(H,19,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.7531 kcal/mol

Physical Properties
Molecular Weight: 307.776 g/mol	logS: -4.25764	SlogP: 2.3989	Reactive groups: 0

Topological Properties
Globularity: 0.041157	Sterimol/B1: 2.02414	Sterimol/B2: 3.73734	Sterimol/B3: 4.85602
Sterimol/B4: 5.29181	Sterimol/L: 17.1968

Surface and Volume Properties
Accessible surface: 550.953	Positive charged surface: 303.926	Negative charged surface: 247.027	Volume: 292.5
Hydrophobic surface: 494.026	Hydrophilic surface: 56.927

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs01371352
ENAMINE-ZINC03323135