MMsINC Database Search


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MMsINC code: MMs02453287

Type: Ionized
Formula: C₁₃H₂₀NO₃+

SMILES:

O1c2c(OCC1C[NH2+]CC)cccc2OCC

InChI:

InChI=1/C13H19NO3/c1-3-14-8-10-9-16-12-7-5-6-11(15-4-2)13(12)17-10/h5-7,10,14H,3-4,8-9H2,1-2H3/p+1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.5823 kcal/mol

Physical Properties
Molecular Weight: 238.307 g/mol	logS: -2.08183	SlogP: 0.8084	Reactive groups: 0

Topological Properties
Globularity: 0.0529687	Sterimol/B1: 2.57538	Sterimol/B2: 3.43378	Sterimol/B3: 4.7032
Sterimol/B4: 6.98957	Sterimol/L: 13.4019

Surface and Volume Properties
Accessible surface: 490.169	Positive charged surface: 382.928	Negative charged surface: 107.242	Volume: 244.625
Hydrophobic surface: 405.367	Hydrophilic surface: 84.802

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02453286
NCID-ZINC05340838