MMsINC Database Search


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MMsINC code: MMs02342736

Type: Ionized
Formula: C₁₁H₂₆NO+

SMILES:

OC(C[NH2+]C(CCCCCC)C)C

InChI:

InChI=1/C11H25NO/c1-4-5-6-7-8-10(2)12-9-11(3)13/h10-13H,4-9H2,1-3H3/p+1/t10-,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.2319 kcal/mol

Physical Properties
Molecular Weight: 188.335 g/mol	logS: -2.37483	SlogP: 1.2895	Reactive groups: 0

Topological Properties
Globularity: 0.0549113	Sterimol/B1: 2.49114	Sterimol/B2: 2.91107	Sterimol/B3: 3.54458
Sterimol/B4: 6.274	Sterimol/L: 15.6994

Surface and Volume Properties
Accessible surface: 485.981	Positive charged surface: 394.93	Negative charged surface: 91.0519	Volume: 231.625
Hydrophobic surface: 373.017	Hydrophilic surface: 112.964

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

MMs02342735
NCID-ZINC01717252