MMsINC Database Search


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MMsINC code: MMs00710905

Type: Ionized
Formula: C₁₄H₂₂NO₂+

SMILES:

O(C(=O)CC(C[NH3+])c1ccccc1)CC(C)C

InChI:

InChI=1/C14H21NO2/c1-11(2)10-17-14(16)8-13(9-15)12-6-4-3-5-7-12/h3-7,11,13H,8-10,15H2,1-2H3/p+1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.0115 kcal/mol

Physical Properties
Molecular Weight: 236.335 g/mol	logS: -1.98228	SlogP: 1.6014	Reactive groups: 1

Topological Properties
Globularity: 0.0883619	Sterimol/B1: 2.184	Sterimol/B2: 2.91818	Sterimol/B3: 4.95078
Sterimol/B4: 5.72571	Sterimol/L: 15.5272

Surface and Volume Properties
Accessible surface: 514.102	Positive charged surface: 379.248	Negative charged surface: 134.854	Volume: 257.5
Hydrophobic surface: 380.274	Hydrophilic surface: 133.828

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00710904
CHEMBRIDGE-ZINC02493421