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MMsINC code: MMs01278254

Type: Ionized
Formula: C₁₂H₂₀NO₂+

SMILES:

O(CC([NH2+]CC(O)c1ccccc1)C)C

InChI:

InChI=1/C12H19NO2/c1-10(9-15-2)13-8-12(14)11-6-4-3-5-7-11/h3-7,10,12-14H,8-9H2,1-2H3/p+1/t10-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.8566 kcal/mol

Physical Properties
Molecular Weight: 210.297 g/mol	logS: -1.3683	SlogP: 0.4138	Reactive groups: 0

Topological Properties
Globularity: 0.0974443	Sterimol/B1: 2.20791	Sterimol/B2: 2.70637	Sterimol/B3: 4.3428
Sterimol/B4: 5.50578	Sterimol/L: 15.1447

Surface and Volume Properties
Accessible surface: 471.463	Positive charged surface: 360.444	Negative charged surface: 111.018	Volume: 228
Hydrophobic surface: 400.277	Hydrophilic surface: 71.186

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

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Parent related molecule:

MMs01278253
ENAMINE-ZINC02655090