MMsINC Database Search


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MMsINC code: MMs02285315

Type: Ionized
Formula: C₁₃H₂₀NO₂+

SMILES:

O(C)c1ccc(cc1)C(O)C1[NH2+]CCCC1

InChI:

InChI=1/C13H19NO2/c1-16-11-7-5-10(6-8-11)13(15)12-4-2-3-9-14-12/h5-8,12-15H,2-4,9H2,1H3/p+1/t12-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.9354 kcal/mol

Physical Properties
Molecular Weight: 222.308 g/mol	logS: -1.70298	SlogP: 0.94	Reactive groups: 0

Topological Properties
Globularity: 0.104664	Sterimol/B1: 2.94103	Sterimol/B2: 3.42102	Sterimol/B3: 4.45064
Sterimol/B4: 4.71349	Sterimol/L: 14.5905

Surface and Volume Properties
Accessible surface: 463.307	Positive charged surface: 368.623	Negative charged surface: 94.6839	Volume: 235.25
Hydrophobic surface: 395.068	Hydrophilic surface: 68.239

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:

MMs02285314
NCID-ZINC01644085