MMsINC Database Search


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MMsINC code: MMs02649505

Type: Ionized
Formula: C₁₁H₁₄Cl₂NO+

SMILES:

Clc1cc(ccc1Cl)C[NH+]1CCOCC1

InChI:

InChI=1/C11H13Cl2NO/c12-10-2-1-9(7-11(10)13)8-14-3-5-15-6-4-14/h1-2,7H,3-6,8H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.5687 kcal/mol

Physical Properties
Molecular Weight: 247.145 g/mol	logS: -2.992	SlogP: 1.6749	Reactive groups: 0

Topological Properties
Globularity: 0.155325	Sterimol/B1: 2.36829	Sterimol/B2: 3.21628	Sterimol/B3: 3.87997
Sterimol/B4: 5.67588	Sterimol/L: 13.5423

Surface and Volume Properties
Accessible surface: 447.015	Positive charged surface: 264.511	Negative charged surface: 182.504	Volume: 224.875
Hydrophobic surface: 410.535	Hydrophilic surface: 36.48

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

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Parent related molecule:

MMs02649504
PUBCHEM-ZINC00278822