MMsINC Database Search


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MMsINC code: MMs03335432

Type: Neutral
Formula: C₁₉H₃₈NO₃+

SMILES:

O(C(=O)C(C(O)CCC)C1CCCCC1)CC[N+](CC)(CC)C

InChI:

InChI=1/C19H38NO3/c1-5-11-17(21)18(16-12-9-8-10-13-16)19(22)23-15-14-20(4,6-2)7-3/h16-18,21H,5-15H2,1-4H3/q+1/t17-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.5644 kcal/mol

Physical Properties
Molecular Weight: 328.517 g/mol	logS: -3.82005	SlogP: 3.3735	Reactive groups: 0

Topological Properties
Globularity: 0.0684092	Sterimol/B1: 2.47744	Sterimol/B2: 3.50453	Sterimol/B3: 3.81096
Sterimol/B4: 8.52035	Sterimol/L: 17.8142

Surface and Volume Properties
Accessible surface: 630.844	Positive charged surface: 495.659	Negative charged surface: 135.185	Volume: 360.125
Hydrophobic surface: 482.826	Hydrophilic surface: 148.018

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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Ions/Tautomers related molecules: no related molecules available.