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MMsINC code: MMs01970301

Type: Ionized
Formula: C₁₅H₁₇N₂O₅-

SMILES:

O(C)c1c2c([nH]c(c2)C(=O)NCCCC(=O)[O-])c(OC)cc1

InChI:

InChI=1/C15H18N2O5/c1-21-11-5-6-12(22-2)14-9(11)8-10(17-14)15(20)16-7-3-4-13(18)19/h5-6,8,17H,3-4,7H2,1-2H3,(H,16,20)(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.9463 kcal/mol

Physical Properties
Molecular Weight: 305.31 g/mol	logS: -2.41457	SlogP: 0.445	Reactive groups: 0

Topological Properties
Globularity: 0.015288	Sterimol/B1: 2.38029	Sterimol/B2: 2.54062	Sterimol/B3: 2.90967
Sterimol/B4: 8.51009	Sterimol/L: 17.4832

Surface and Volume Properties
Accessible surface: 572.323	Positive charged surface: 389.319	Negative charged surface: 177.597	Volume: 283.5
Hydrophobic surface: 390.367	Hydrophilic surface: 181.956

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs01970300
IBS-ZINC06759919