MMsINC Database Search


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

MMsINC code: MMs02505503

Type: Neutral
Formula: C₁₃H₂₀N₂O₅

SMILES:

O1C(CO)C(CC1N1C=C(C)C(=O)NC1=O)CCCO

InChI:

InChI=1/C13H20N2O5/c1-8-6-15(13(19)14-12(8)18)11-5-9(3-2-4-16)10(7-17)20-11/h6,9-11,16-17H,2-5,7H2,1H3,(H,14,18,19)/t9-,10+,11+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.5297 kcal/mol

Physical Properties
Molecular Weight: 284.312 g/mol	logS: -0.77278	SlogP: -0.062	Reactive groups: 0

Topological Properties
Globularity: 0.0562056	Sterimol/B1: 2.49451	Sterimol/B2: 4.05665	Sterimol/B3: 5.35524
Sterimol/B4: 5.69913	Sterimol/L: 15.0086

Surface and Volume Properties
Accessible surface: 519.122	Positive charged surface: 369.312	Negative charged surface: 149.81	Volume: 260.625
Hydrophobic surface: 296.387	Hydrophilic surface: 222.735

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.