MMsINC Database Search


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MMsINC code: MMs03292716

Type: Ionized
Formula: C₂₁H₄₂NO₃+

SMILES:

O(C(=O)C(C(O)CCCCCC)C1CCCCC1)CC[NH+](CC)CC

InChI:

InChI=1/C21H41NO3/c1-4-7-8-12-15-19(23)20(18-13-10-9-11-14-18)21(24)25-17-16-22(5-2)6-3/h18-20,23H,4-17H2,1-3H3/p+1/t19-,20+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.1579 kcal/mol

Physical Properties
Molecular Weight: 356.571 g/mol	logS: -5.4717	SlogP: 2.9821	Reactive groups: 0

Topological Properties
Globularity: 0.0519996	Sterimol/B1: 3.41327	Sterimol/B2: 3.88887	Sterimol/B3: 4.26113
Sterimol/B4: 6.62856	Sterimol/L: 20.4587

Surface and Volume Properties
Accessible surface: 677.995	Positive charged surface: 551.883	Negative charged surface: 126.112	Volume: 405.5
Hydrophobic surface: 559.742	Hydrophilic surface: 118.253

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs03292715
PUBCHEM-ZINC05512418