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MMsINC code: MMs02375865

Type: Ionized
Formula: C₁₃H₂₁N₂O₃+

SMILES:

Oc1ccc(cc1NC=O)C(O)C[NH2+]C(C)(C)C

InChI:

InChI=1/C13H20N2O3/c1-13(2,3)15-7-12(18)9-4-5-11(17)10(6-9)14-8-16/h4-6,8,12,15,17-18H,7H2,1-3H3,(H,14,16)/p+1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.3457 kcal/mol

Physical Properties
Molecular Weight: 253.322 g/mol	logS: -1.6165	SlogP: 0.4513	Reactive groups: 0

Topological Properties
Globularity: 0.0861762	Sterimol/B1: 2.17066	Sterimol/B2: 3.92707	Sterimol/B3: 5.46282
Sterimol/B4: 5.62118	Sterimol/L: 14.6152

Surface and Volume Properties
Accessible surface: 504.935	Positive charged surface: 360.197	Negative charged surface: 144.738	Volume: 259.75
Hydrophobic surface: 285.04	Hydrophilic surface: 219.895

Pharmacophoric Properties
Hydrogen bond donors: 3	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

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Parent related molecule:

MMs02375864
NCID-ZINC01869833