MMsINC Database Search


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MMsINC code: MMs03213304

Type: Ionized
Formula: C₁₃H₁₉Cl₂N₂O₂+

SMILES:

ClCCN(CCCl)c1ccccc1C([NH3+])(C(O)=O)C

InChI:

InChI=1/C13H18Cl2N2O2/c1-13(16,12(18)19)10-4-2-3-5-11(10)17(8-6-14)9-7-15/h2-5H,6-9,16H2,1H3,(H,18,19)/p+1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.7481 kcal/mol

Physical Properties
Molecular Weight: 306.213 g/mol	logS: -2.80643	SlogP: 1.8238	Reactive groups: 1

Topological Properties
Globularity: 0.323456	Sterimol/B1: 2.9939	Sterimol/B2: 3.32688	Sterimol/B3: 6.20166
Sterimol/B4: 7.41259	Sterimol/L: 11.3613

Surface and Volume Properties
Accessible surface: 499.952	Positive charged surface: 261.861	Negative charged surface: 238.09	Volume: 281.125
Hydrophobic surface: 231.149	Hydrophilic surface: 268.803

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs03213303
PUBCHEM-ZINC05141653