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MMsINC code: MMs02165092

Type: Neutral
Formula: C₁₈H₂₄N₂O₆

SMILES:

O1CCN(CC1)c1ccc(cc1NC(=O)CCCC(O)=O)C(OCC)=O

InChI:

InChI=1/C18H24N2O6/c1-2-26-18(24)13-6-7-15(20-8-10-25-11-9-20)14(12-13)19-16(21)4-3-5-17(22)23/h6-7,12H,2-5,8-11H2,1H3,(H,19,21)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.153 kcal/mol

Physical Properties
Molecular Weight: 364.398 g/mol	logS: -2.47625	SlogP: 1.8933	Reactive groups: 0

Topological Properties
Globularity: 0.0573262	Sterimol/B1: 2.57096	Sterimol/B2: 3.5325	Sterimol/B3: 3.77578
Sterimol/B4: 10.4731	Sterimol/L: 17.8253

Surface and Volume Properties
Accessible surface: 658.603	Positive charged surface: 480.708	Negative charged surface: 177.895	Volume: 340.375
Hydrophobic surface: 441.217	Hydrophilic surface: 217.386

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs02165093
MAYBRIDGE-ZINC04307549