MMsINC Database Search


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MMsINC code: MMs03786609

Type: Neutral
Formula: C₁₈H₂₇N₂O₄+

SMILES:

OC(=O)CCCC(=O)Nc1ccc(cc1)CC[N+]1(O)CCCCC1

InChI:

InChI=1/C18H26N2O4/c21-17(5-4-6-18(22)23)19-16-9-7-15(8-10-16)11-14-20(24)12-2-1-3-13-20/h7-10,24H,1-6,11-14H2,(H-,19,21,22,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.0361 kcal/mol

Physical Properties
Molecular Weight: 335.424 g/mol	logS: -2.01449	SlogP: 2.81237	Reactive groups: 0

Topological Properties
Globularity: 0.0284456	Sterimol/B1: 2.95426	Sterimol/B2: 3.67851	Sterimol/B3: 3.72945
Sterimol/B4: 5.07038	Sterimol/L: 21.3437

Surface and Volume Properties
Accessible surface: 626.467	Positive charged surface: 449.007	Negative charged surface: 177.459	Volume: 332
Hydrophobic surface: 456.659	Hydrophilic surface: 169.808

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
Chiral centers: 0

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

MMs03786610
PUBCHEM-ZINC06535567