MMsINC Database Search


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MMsINC code: MMs00014596

Type: Ionized
Formula: C₁₄H₂₂NO₃+

SMILES:

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

InChI:

InChI=1/C14H21NO3/c1-14(2,3)18-13(17)12(16)11(15)9-10-7-5-4-6-8-10/h4-8,11-12,16H,9,15H2,1-3H3/p+1/t11-,12+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.5476 kcal/mol

Physical Properties
Molecular Weight: 252.334 g/mol	logS: -2.27414	SlogP: 0.54217	Reactive groups: 0

Topological Properties
Globularity: 0.0948429	Sterimol/B1: 3.03692	Sterimol/B2: 4.02654	Sterimol/B3: 4.79451
Sterimol/B4: 4.89363	Sterimol/L: 14.6736

Surface and Volume Properties
Accessible surface: 505.913	Positive charged surface: 343.661	Negative charged surface: 162.253	Volume: 262.75
Hydrophobic surface: 357.156	Hydrophilic surface: 148.757

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

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:

MMs00014595
ACROSORGANICS-ZINC02569683