MMsINC Database Search


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MMsINC code: MMs03396374

Type: Ionized
Formula: C₁₁H₁₆Cl₂NO+

SMILES:

Clc1cccc(Cl)c1C[NH2+]C(CO)(C)C

InChI:

InChI=1/C11H15Cl2NO/c1-11(2,7-15)14-6-8-9(12)4-3-5-10(8)13/h3-5,14-15H,6-7H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.5448 kcal/mol

Physical Properties
Molecular Weight: 249.161 g/mol	logS: -3.02145	SlogP: 2.0941	Reactive groups: 0

Topological Properties
Globularity: 0.131759	Sterimol/B1: 2.48636	Sterimol/B2: 3.5296	Sterimol/B3: 4.24889
Sterimol/B4: 6.04171	Sterimol/L: 12.9866

Surface and Volume Properties
Accessible surface: 445.362	Positive charged surface: 242.995	Negative charged surface: 202.367	Volume: 233.875
Hydrophobic surface: 356.477	Hydrophilic surface: 88.885

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

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Parent related molecule:

MMs03396373
PUBCHEM-ZINC05817213