MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03356103

Type: Ionized
Formula: C₁₇H₁₉N₂O₅-

SMILES:

O(C(C)(C)C)C(=O)N(C(Cc1c2c([nH]c1)cccc2)C(=O)[O-])C=O

InChI:

InChI=1/C17H20N2O5/c1-17(2,3)24-16(23)19(10-20)14(15(21)22)8-11-9-18-13-7-5-4-6-12(11)13/h4-7,9-10,14,18H,8H2,1-3H3,(H,21,22)/p-1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.8761 kcal/mol

Physical Properties
Molecular Weight: 331.348 g/mol	logS: -3.37472	SlogP: 1.22237	Reactive groups: 0

Topological Properties
Globularity: 0.337633	Sterimol/B1: 3.68688	Sterimol/B2: 5.11741	Sterimol/B3: 5.7705
Sterimol/B4: 6.63025	Sterimol/L: 11.0132

Surface and Volume Properties
Accessible surface: 529.248	Positive charged surface: 311.765	Negative charged surface: 213.982	Volume: 312.125
Hydrophobic surface: 321.04	Hydrophilic surface: 208.208

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs03356102
PUBCHEM-ZINC05713955