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MMsINC code: MMs01782022

Type: Neutral
Formula: C₁₈H₂₂N₂O₅

SMILES:

O(C(=O)C(NC(=O)CCC(OC)=O)Cc1c2c([nH]c1)cccc2)CC

InChI:

InChI=1/C18H22N2O5/c1-3-25-18(23)15(20-16(21)8-9-17(22)24-2)10-12-11-19-14-7-5-4-6-13(12)14/h4-7,11,15,19H,3,8-10H2,1-2H3,(H,20,21)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.4938 kcal/mol

Physical Properties
Molecular Weight: 346.383 g/mol	logS: -2.78977	SlogP: 1.71147	Reactive groups: 1

Topological Properties
Globularity: 0.106471	Sterimol/B1: 2.56713	Sterimol/B2: 3.47301	Sterimol/B3: 4.8327
Sterimol/B4: 11.6844	Sterimol/L: 15.9828

Surface and Volume Properties
Accessible surface: 646.441	Positive charged surface: 442.908	Negative charged surface: 199.92	Volume: 333.375
Hydrophobic surface: 479.062	Hydrophilic surface: 167.379

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.