MMsINC Database Search


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

MMsINC code: MMs02358093

Type: Neutral
Formula: C₁₆H₂₂N₂O₅

SMILES:

O1CCN(CC1)Cc1cc(ccc1O)CC(NC(=O)C)C(O)=O

InChI:

InChI=1/C16H22N2O5/c1-11(19)17-14(16(21)22)9-12-2-3-15(20)13(8-12)10-18-4-6-23-7-5-18/h2-3,8,14,20H,4-7,9-10H2,1H3,(H,17,19)(H,21,22)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.7488 kcal/mol

Physical Properties
Molecular Weight: 322.361 g/mol	logS: -1.39666	SlogP: 0.62257	Reactive groups: 0

Topological Properties
Globularity: 0.0845254	Sterimol/B1: 2.51853	Sterimol/B2: 3.19394	Sterimol/B3: 4.16149
Sterimol/B4: 7.59792	Sterimol/L: 15.7486

Surface and Volume Properties
Accessible surface: 567.258	Positive charged surface: 404.158	Negative charged surface: 163.1	Volume: 304.5
Hydrophobic surface: 385.352	Hydrophilic surface: 181.906

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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: no related molecules available.