MMsINC Database Search


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MMsINC code: MMs02498004

Type: Ionized
Formula: C₁₃H₂₀NO₃+

SMILES:

O1c2c(OCC1C[NH+](CCO)CC)cccc2

InChI:

InChI=1/C13H19NO3/c1-2-14(7-8-15)9-11-10-16-12-5-3-4-6-13(12)17-11/h3-6,11,15H,2,7-10H2,1H3/p+1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.8488 kcal/mol

Physical Properties
Molecular Weight: 238.307 g/mol	logS: -1.63265	SlogP: -0.2765	Reactive groups: 0

Topological Properties
Globularity: 0.213757	Sterimol/B1: 2.2447	Sterimol/B2: 3.83018	Sterimol/B3: 5.08852
Sterimol/B4: 6.62679	Sterimol/L: 12.7218

Surface and Volume Properties
Accessible surface: 465.195	Positive charged surface: 358.728	Negative charged surface: 106.468	Volume: 245
Hydrophobic surface: 385.824	Hydrophilic surface: 79.371

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs02498003
NCID-ZINC05807693