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MMsINC code: MMs01998094

Type: Ionized
Formula: C₁₄H₂₄NO₃+

SMILES:

O(CC(O)C[NH2+]C(CO)(C)C)c1ccccc1C

InChI:

InChI=1/C14H23NO3/c1-11-6-4-5-7-13(11)18-9-12(17)8-15-14(2,3)10-16/h4-7,12,15-17H,8-10H2,1-3H3/p+1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.1888 kcal/mol

Physical Properties
Molecular Weight: 254.35 g/mol	logS: -1.58762	SlogP: 0.06902	Reactive groups: 0

Topological Properties
Globularity: 0.0472661	Sterimol/B1: 2.05787	Sterimol/B2: 3.40083	Sterimol/B3: 3.77971
Sterimol/B4: 6.76911	Sterimol/L: 16.6794

Surface and Volume Properties
Accessible surface: 531.908	Positive charged surface: 379.464	Negative charged surface: 152.444	Volume: 273.5
Hydrophobic surface: 410.64	Hydrophilic surface: 121.268

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs01998093
IFLAB-ZINC02710241