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MMsINC code: MMs00569729

Type: Ionized
Formula: C₁₉H₂₃N₂O₅-

SMILES:

O(C)c1c2ncc(C(OCC)=O)c(NCCCCCC(=O)[O-])c2ccc1

InChI:

InChI=1/C19H24N2O5/c1-3-26-19(24)14-12-21-18-13(8-7-9-15(18)25-2)17(14)20-11-6-4-5-10-16(22)23/h7-9,12H,3-6,10-11H2,1-2H3,(H,20,21)(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.1608 kcal/mol

Physical Properties
Molecular Weight: 359.402 g/mol	logS: -3.27272	SlogP: 2.1423	Reactive groups: 0

Topological Properties
Globularity: 0.0337274	Sterimol/B1: 2.53447	Sterimol/B2: 2.56512	Sterimol/B3: 3.76196
Sterimol/B4: 11.8584	Sterimol/L: 17.7569

Surface and Volume Properties
Accessible surface: 663.87	Positive charged surface: 471.741	Negative charged surface: 187.737	Volume: 346.375
Hydrophobic surface: 475.297	Hydrophilic surface: 188.573

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	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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Parent related molecule:

MMs00569728
CHEMBLOCK-ZINC04690105