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MMsINC code: MMs02302858

Type: Ionized
Formula: C₁₁H₂₃N₂O₃+

SMILES:

O1CC[NH+](CC1)CCCNC(OC(C)C)=O

InChI:

InChI=1/C11H22N2O3/c1-10(2)16-11(14)12-4-3-5-13-6-8-15-9-7-13/h10H,3-9H2,1-2H3,(H,12,14)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.4307 kcal/mol

Physical Properties
Molecular Weight: 231.316 g/mol	logS: -0.8611	SlogP: -0.5738	Reactive groups: 0

Topological Properties
Globularity: 0.0552357	Sterimol/B1: 2.30083	Sterimol/B2: 4.02599	Sterimol/B3: 4.37049
Sterimol/B4: 4.52992	Sterimol/L: 15.8121

Surface and Volume Properties
Accessible surface: 505.77	Positive charged surface: 424.466	Negative charged surface: 81.3037	Volume: 240.75
Hydrophobic surface: 371.132	Hydrophilic surface: 134.638

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:

MMs02302857
NCID-ZINC01666710