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MMsINC code: MMs03638817

Type: Neutral
Formula: C₁₈H₂₆N₂O₄

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/h7-10H,1-6,11-14H2,(H,19,21)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.3931 kcal/mol

Physical Properties
Molecular Weight: 334.416 g/mol	logS: -2.56878	SlogP: 2.92097	Reactive groups: 0

Topological Properties
Globularity: 0.0265612	Sterimol/B1: 3.02315	Sterimol/B2: 3.69712	Sterimol/B3: 3.71856
Sterimol/B4: 5.04879	Sterimol/L: 21.3416

Surface and Volume Properties
Accessible surface: 625.086	Positive charged surface: 438.887	Negative charged surface: 186.199	Volume: 330
Hydrophobic surface: 465.714	Hydrophilic surface: 159.372

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
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

MMs03638818
PUBCHEM-ZINC06251339