MMsINC Database Search


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MMsINC code: MMs02857207

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+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.4755 kcal/mol

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

Topological Properties
Globularity: 0.0729554	Sterimol/B1: 2.82486	Sterimol/B2: 3.16574	Sterimol/B3: 4.13559
Sterimol/B4: 7.59454	Sterimol/L: 13.8304

Surface and Volume Properties
Accessible surface: 498.774	Positive charged surface: 404.692	Negative charged surface: 94.0815	Volume: 234.75
Hydrophobic surface: 360.14	Hydrophilic surface: 138.634

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

search links for this molecule:

Parent related molecule:

MMs02857206
PUBCHEM-ZINC02023247