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MMsINC code: MMs01654828

Type: Ionized
Formula: C₁₅H₁₇ClFN₂O₂+

SMILES:

Clc1cc(F)ccc1NC(=O)C[NH+](Cc1oc(cc1)C)C

InChI:

InChI=1/C15H16ClFN2O2/c1-10-3-5-12(21-10)8-19(2)9-15(20)18-14-6-4-11(17)7-13(14)16/h3-7H,8-9H2,1-2H3,(H,18,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.5825 kcal/mol

Physical Properties
Molecular Weight: 311.764 g/mol	logS: -4.3226	SlogP: 2.30032	Reactive groups: 0

Topological Properties
Globularity: 0.0364159	Sterimol/B1: 1.969	Sterimol/B2: 2.79093	Sterimol/B3: 3.90924
Sterimol/B4: 7.13158	Sterimol/L: 17.0766

Surface and Volume Properties
Accessible surface: 561.088	Positive charged surface: 318.925	Negative charged surface: 242.163	Volume: 288.75
Hydrophobic surface: 496.533	Hydrophilic surface: 64.555

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:

MMs01654827
ENAMINE-ZINC06085814