MMsINC Database Search


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MMsINC code: MMs02861830

Type: Ionized
Formula: C₁₃H₁₉N₂O₃+

SMILES:

O(C)c1c(OC)c2c([nH]cc2CC[NH3+])cc1OC

InChI:

InChI=1/C13H18N2O3/c1-16-10-6-9-11(8(4-5-14)7-15-9)13(18-3)12(10)17-2/h6-7,15H,4-5,14H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.9622 kcal/mol

Physical Properties
Molecular Weight: 251.306 g/mol	logS: -1.52792	SlogP: 0.97807	Reactive groups: 0

Topological Properties
Globularity: 0.119155	Sterimol/B1: 3.09893	Sterimol/B2: 4.14427	Sterimol/B3: 4.49169
Sterimol/B4: 5.95518	Sterimol/L: 13.8617

Surface and Volume Properties
Accessible surface: 489.316	Positive charged surface: 427.664	Negative charged surface: 58.3958	Volume: 250.25
Hydrophobic surface: 354.64	Hydrophilic surface: 134.676

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 0

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:

MMs02861829
PUBCHEM-ZINC02037281