MMsINC Database Search


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

MMsINC code: MMs00661959

Type: Neutral
Formula: C₁₇H₂₂N₂O₅

SMILES:

O1CCCC1CNC(=O)c1ccc(NC(=O)CCCC(O)=O)cc1

InChI:

InChI=1/C17H22N2O5/c20-15(4-1-5-16(21)22)19-13-8-6-12(7-9-13)17(23)18-11-14-3-2-10-24-14/h6-9,14H,1-5,10-11H2,(H,18,23)(H,19,20)(H,21,22)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.638 kcal/mol

Physical Properties
Molecular Weight: 334.372 g/mol	logS: -2.38957	SlogP: 1.7888	Reactive groups: 0

Topological Properties
Globularity: 0.015861	Sterimol/B1: 2.15911	Sterimol/B2: 2.73786	Sterimol/B3: 4.0092
Sterimol/B4: 5.23759	Sterimol/L: 22.1964

Surface and Volume Properties
Accessible surface: 624.057	Positive charged surface: 432.287	Negative charged surface: 191.77	Volume: 314.5
Hydrophobic surface: 431.849	Hydrophilic surface: 192.208

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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

search links for this molecule:

Ions/Tautomers related molecules

MMs00661960
CHEMBRIDGE-ZINC01111548