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MMsINC code: MMs00836951

Type: Ionized
Formula: C₁₂H₁₈ClN₂O₂+

SMILES:

Clc1cc(ccc1OC(=O)N(C)C)C[NH+](C)C

InChI:

InChI=1/C12H17ClN2O2/c1-14(2)8-9-5-6-11(10(13)7-9)17-12(16)15(3)4/h5-7H,8H2,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.6268 kcal/mol

Physical Properties
Molecular Weight: 257.741 g/mol	logS: -2.04762	SlogP: 1.3113	Reactive groups: 0

Topological Properties
Globularity: 0.0728489	Sterimol/B1: 2.22763	Sterimol/B2: 3.54191	Sterimol/B3: 4.65369
Sterimol/B4: 4.90721	Sterimol/L: 14.8085

Surface and Volume Properties
Accessible surface: 498.206	Positive charged surface: 380.897	Negative charged surface: 117.31	Volume: 253.125
Hydrophobic surface: 415.005	Hydrophilic surface: 83.201

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00836950
CHEMDIV-ZINC00187884