MMsINC Database Search


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MMsINC code: MMs01765905

Type: Neutral
Formula: C₂₀H₂₆NO₆+

SMILES:

O1CCC(C(=O)CC2[N+](CCc3c2c(OC)c2OCOc2c3)(C)C)(C)C1=O

InChI:

InChI=1/C20H26NO6/c1-20(6-8-25-19(20)23)15(22)10-13-16-12(5-7-21(13,2)3)9-14-17(18(16)24-4)27-11-26-14/h9,13H,5-8,10-11H2,1-4H3/q+1/t13-,20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=172.012 kcal/mol

Physical Properties
Molecular Weight: 376.429 g/mol	logS: -2.2456	SlogP: 2.10537	Reactive groups: 1

Topological Properties
Globularity: 0.381462	Sterimol/B1: 2.93438	Sterimol/B2: 4.04786	Sterimol/B3: 5.46978
Sterimol/B4: 8.08835	Sterimol/L: 12.8551

Surface and Volume Properties
Accessible surface: 555.029	Positive charged surface: 439.304	Negative charged surface: 115.725	Volume: 343.375
Hydrophobic surface: 415.492	Hydrophilic surface: 139.537

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.