MMsINC Database Search


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MMsINC code: MMs03445589

Type: Ionized
Formula: C₁₀H₂₂NO₂+

SMILES:

O(C(=O)C([NH+](CC)CC)CC)CC

InChI:

InChI=1/C10H21NO2/c1-5-9(10(12)13-8-4)11(6-2)7-3/h9H,5-8H2,1-4H3/p+1/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.9098 kcal/mol

Physical Properties
Molecular Weight: 188.291 g/mol	logS: -1.38282	SlogP: 0.2528	Reactive groups: 0

Topological Properties
Globularity: 0.255524	Sterimol/B1: 2.55895	Sterimol/B2: 2.86891	Sterimol/B3: 5.32554
Sterimol/B4: 6.74589	Sterimol/L: 12.4713

Surface and Volume Properties
Accessible surface: 441.344	Positive charged surface: 333.087	Negative charged surface: 108.257	Volume: 216
Hydrophobic surface: 325.606	Hydrophilic surface: 115.738

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs03445588
PUBCHEM-ZINC05924328