MMsINC Database Search


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

MMsINC code: MMs03608287

Type: Neutral
Formula: C₉H₁₆N₂O₃

SMILES:

OC(=O)C(NC(=O)C1(N)CCCC1)C

InChI:

InChI=1/C9H16N2O3/c1-6(7(12)13)11-8(14)9(10)4-2-3-5-9/h6H,2-5,10H2,1H3,(H,11,14)(H,12,13)/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.5335 kcal/mol

Physical Properties
Molecular Weight: 200.238 g/mol	logS: -0.73344	SlogP: -0.1528	Reactive groups: 0

Topological Properties
Globularity: 0.124438	Sterimol/B1: 2.16986	Sterimol/B2: 3.03328	Sterimol/B3: 3.83233
Sterimol/B4: 5.56481	Sterimol/L: 12.5932

Surface and Volume Properties
Accessible surface: 403.118	Positive charged surface: 276.129	Negative charged surface: 126.989	Volume: 192.25
Hydrophobic surface: 223.05	Hydrophilic surface: 180.068

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

MMs03608288
PUBCHEM-ZINC06200815