MMsINC Database Search


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MMsINC code: MMs03807091

Type: Ionized
Formula: C₁₁H₁₆ClN₂O+

SMILES:

ClCCNC(=O)C([NH3+])Cc1ccccc1

InChI:

InChI=1/C11H15ClN2O/c12-6-7-14-11(15)10(13)8-9-4-2-1-3-5-9/h1-5,10H,6-8,13H2,(H,14,15)/p+1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.0687 kcal/mol

Physical Properties
Molecular Weight: 227.715 g/mol	logS: -2.02473	SlogP: 0.19457	Reactive groups: 1

Topological Properties
Globularity: 0.108537	Sterimol/B1: 3.046	Sterimol/B2: 3.22208	Sterimol/B3: 3.74081
Sterimol/B4: 4.22726	Sterimol/L: 15.4214

Surface and Volume Properties
Accessible surface: 461.115	Positive charged surface: 282.714	Negative charged surface: 178.401	Volume: 224.125
Hydrophobic surface: 294.22	Hydrophilic surface: 166.895

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs03807090
PUBCHEM-ZINC06580524