MMsINC Database Search


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

MMsINC code: MMs01902494

Type: Ionized
Formula: C₁₇H₂₃N₂O₅-

SMILES:

O(CCC)c1ccc(cc1)C(=O)NCCC(=O)NCCCC(=O)[O-]

InChI:

InChI=1/C17H24N2O5/c1-2-12-24-14-7-5-13(6-8-14)17(23)19-11-9-15(20)18-10-3-4-16(21)22/h5-8H,2-4,9-12H2,1H3,(H,18,20)(H,19,23)(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.2623 kcal/mol

Physical Properties
Molecular Weight: 335.38 g/mol	logS: -2.50484	SlogP: 0.2416	Reactive groups: 0

Topological Properties
Globularity: 0.0200599	Sterimol/B1: 2.95626	Sterimol/B2: 3.31732	Sterimol/B3: 3.61729
Sterimol/B4: 6.98279	Sterimol/L: 22.3631

Surface and Volume Properties
Accessible surface: 664.495	Positive charged surface: 434.966	Negative charged surface: 229.529	Volume: 325.75
Hydrophobic surface: 445.066	Hydrophilic surface: 219.429

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

search links for this molecule:

Parent related molecule:

MMs01902493
IBS-ZINC04862861