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MMsINC code: MMs02840736

Type: Ionized
Formula: C₁₂H₁₆Cl₂NO₃+

SMILES:

Clc1cc(Cl)ccc1OCC(OCC[NH+](C)C)=O

InChI:

InChI=1/C12H15Cl2NO3/c1-15(2)5-6-17-12(16)8-18-11-4-3-9(13)7-10(11)14/h3-4,7H,5-6,8H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.9177 kcal/mol

Physical Properties
Molecular Weight: 293.17 g/mol	logS: -3.18551	SlogP: 1.0599	Reactive groups: 1

Topological Properties
Globularity: 0.0452198	Sterimol/B1: 2.11418	Sterimol/B2: 4.10298	Sterimol/B3: 4.83058
Sterimol/B4: 4.9739	Sterimol/L: 16.5948

Surface and Volume Properties
Accessible surface: 537.296	Positive charged surface: 327.825	Negative charged surface: 209.471	Volume: 262
Hydrophobic surface: 440.131	Hydrophilic surface: 97.165

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs02840735
PUBCHEM-ZINC01998330