MMsINC Database Search


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MMsINC code: MMs02234820

Type: Ionized
Formula: C₁₃H₁₉N₂O₃+

SMILES:

O(C(=O)C(NC(=O)c1ccccc1)CCC[NH3+])C

InChI:

InChI=1/C13H18N2O3/c1-18-13(17)11(8-5-9-14)15-12(16)10-6-3-2-4-7-10/h2-4,6-7,11H,5,8-9,14H2,1H3,(H,15,16)/p+1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.1609 kcal/mol

Physical Properties
Molecular Weight: 251.306 g/mol	logS: -2.00969	SlogP: -0.0199	Reactive groups: 0

Topological Properties
Globularity: 0.122224	Sterimol/B1: 2.26413	Sterimol/B2: 3.57337	Sterimol/B3: 4.15306
Sterimol/B4: 10.0046	Sterimol/L: 13.4025

Surface and Volume Properties
Accessible surface: 519.43	Positive charged surface: 378.659	Negative charged surface: 140.771	Volume: 251.875
Hydrophobic surface: 372.764	Hydrophilic surface: 146.666

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs02234819
NCID-ZINC01576210