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MMsINC code: MMs03309699

Type: Neutral
Formula: C₁₈H₂₄N₂O₆

SMILES:

OC(=O)CCCC(=O)NCc1ccc(cc1)CNC(=O)CCCC(O)=O

InChI:

InChI=1/C18H24N2O6/c21-15(3-1-5-17(23)24)19-11-13-7-9-14(10-8-13)12-20-16(22)4-2-6-18(25)26/h7-10H,1-6,11-12H2,(H,19,21)(H,20,22)(H,23,24)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=6.82723 kcal/mol

Physical Properties
Molecular Weight: 364.398 g/mol	logS: -1.60004	SlogP: 1.9616	Reactive groups: 0

Topological Properties
Globularity: 0.0175544	Sterimol/B1: 2.42082	Sterimol/B2: 3.28301	Sterimol/B3: 3.90929
Sterimol/B4: 4.81497	Sterimol/L: 26.2134

Surface and Volume Properties
Accessible surface: 697.901	Positive charged surface: 470.945	Negative charged surface: 226.956	Volume: 345.25
Hydrophobic surface: 393.286	Hydrophilic surface: 304.615

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	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

MMs03309700
PUBCHEM-ZINC05569667