MMsINC Database Search


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MMsINC code: MMs01115748

Type: Neutral
Formula: C₁₅H₂₁ClNO₂+

SMILES:

Cl\C(=C/C[N+](CC(OCc1ccccc1)=O)(C)C)\C

InChI:

InChI=1/C15H21ClNO2/c1-13(16)9-10-17(2,3)11-15(18)19-12-14-7-5-4-6-8-14/h4-9H,10-12H2,1-3H3/q+1/b13-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.4886 kcal/mol

Physical Properties
Molecular Weight: 282.791 g/mol	logS: -2.87813	SlogP: 3.3241	Reactive groups: 1

Topological Properties
Globularity: 0.0593665	Sterimol/B1: 2.19542	Sterimol/B2: 2.87441	Sterimol/B3: 3.94226
Sterimol/B4: 5.73268	Sterimol/L: 17.8011

Surface and Volume Properties
Accessible surface: 543.541	Positive charged surface: 343.3	Negative charged surface: 200.241	Volume: 281.375
Hydrophobic surface: 469.498	Hydrophilic surface: 74.043

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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Ions/Tautomers related molecules: no related molecules available.