MMsINC Database Search


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MMsINC code: MMs02880125

Type: Ionized
Formula: C₁₂H₂₈NO+

SMILES:

OC(CC)C[NH+](CCCC)CCCC

InChI:

InChI=1/C12H27NO/c1-4-7-9-13(10-8-5-2)11-12(14)6-3/h12,14H,4-11H2,1-3H3/p+1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.1618 kcal/mol

Physical Properties
Molecular Weight: 202.362 g/mol	logS: -1.87888	SlogP: 1.2424	Reactive groups: 0

Topological Properties
Globularity: 0.160119	Sterimol/B1: 2.50889	Sterimol/B2: 2.55038	Sterimol/B3: 4.42257
Sterimol/B4: 10.3001	Sterimol/L: 12.7442

Surface and Volume Properties
Accessible surface: 505.025	Positive charged surface: 414.824	Negative charged surface: 90.201	Volume: 246.875
Hydrophobic surface: 404.948	Hydrophilic surface: 100.077

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs02880124
PUBCHEM-ZINC02171093