MMsINC Database Search


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MMsINC code: MMs01921568

Type: Ionized
Formula: C₁₉H₂₀NO₃+

SMILES:

O1c2c(-c3c(cccc3)C1=O)ccc(O)c2C[NH+]1CCCCC1

InChI:

InChI=1/C19H19NO3/c21-17-9-8-14-13-6-2-3-7-15(13)19(22)23-18(14)16(17)12-20-10-4-1-5-11-20/h2-3,6-9,21H,1,4-5,10-12H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.9535 kcal/mol

Physical Properties
Molecular Weight: 310.373 g/mol	logS: -4.93082	SlogP: 2.427	Reactive groups: 0

Topological Properties
Globularity: 0.0652393	Sterimol/B1: 3.74069	Sterimol/B2: 4.13993	Sterimol/B3: 4.78948
Sterimol/B4: 5.43372	Sterimol/L: 16.1827

Surface and Volume Properties
Accessible surface: 542.292	Positive charged surface: 365.07	Negative charged surface: 165.555	Volume: 302.5
Hydrophobic surface: 444.848	Hydrophilic surface: 97.444

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

MMs01921567
IBS-ZINC05085455