MMsINC Database Search


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MMsINC code: MMs00000942

Type: Ionized
Formula: C₁₄H₂₂NO₂+

SMILES:

O(C(=O)CC([NH3+])c1ccc(cc1)C(C)C)CC

InChI:

InChI=1/C14H21NO2/c1-4-17-14(16)9-13(15)12-7-5-11(6-8-12)10(2)3/h5-8,10,13H,4,9,15H2,1-3H3/p+1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.1948 kcal/mol

Physical Properties
Molecular Weight: 236.335 g/mol	logS: -3.14707	SlogP: 2.1417	Reactive groups: 1

Topological Properties
Globularity: 0.0614655	Sterimol/B1: 2.43741	Sterimol/B2: 3.41635	Sterimol/B3: 3.79821
Sterimol/B4: 5.97551	Sterimol/L: 17.0193

Surface and Volume Properties
Accessible surface: 515.104	Positive charged surface: 380.775	Negative charged surface: 134.329	Volume: 256.125
Hydrophobic surface: 373.013	Hydrophilic surface: 142.091

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:

MMs00000941
ACDBLOCKS-ZINC02582530