MMsINC Database Search


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MMsINC code: MMs02370068

Type: Ionized
Formula: C₁₃H₁₉N₂O₃+

SMILES:

O(C)c1c(cccc1OC)C1NC(=O)CCC1[NH3+]

InChI:

InChI=1/C13H18N2O3/c1-17-10-5-3-4-8(13(10)18-2)12-9(14)6-7-11(16)15-12/h3-5,9,12H,6-7,14H2,1-2H3,(H,15,16)/p+1/t9-,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.6355 kcal/mol

Physical Properties
Molecular Weight: 251.306 g/mol	logS: -1.53127	SlogP: 0.3609	Reactive groups: 0

Topological Properties
Globularity: 0.122766	Sterimol/B1: 2.63044	Sterimol/B2: 4.22663	Sterimol/B3: 4.41554
Sterimol/B4: 5.11586	Sterimol/L: 13.5729

Surface and Volume Properties
Accessible surface: 468.939	Positive charged surface: 371.066	Negative charged surface: 97.8728	Volume: 247.375
Hydrophobic surface: 355.307	Hydrophilic surface: 113.632

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs02370067
NCID-ZINC01767165