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MMsINC code: MMs02857209

Type: Ionized
Formula: C₁₁H₂₆NO₂+

SMILES:

OC(C([NH2+]CCC)CCCCC)CO

InChI:

InChI=1/C11H25NO2/c1-3-5-6-7-10(11(14)9-13)12-8-4-2/h10-14H,3-9H2,1-2H3/p+1/t10-,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.7802 kcal/mol

Physical Properties
Molecular Weight: 204.334 g/mol	logS: -1.53163	SlogP: 0.2619	Reactive groups: 0

Topological Properties
Globularity: 0.0815491	Sterimol/B1: 3.14045	Sterimol/B2: 3.24678	Sterimol/B3: 5.38758
Sterimol/B4: 5.536	Sterimol/L: 13.2403

Surface and Volume Properties
Accessible surface: 488.952	Positive charged surface: 399.625	Negative charged surface: 89.3262	Volume: 236.875
Hydrophobic surface: 354.401	Hydrophilic surface: 134.551

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs02857208
PUBCHEM-ZINC02023249