MMsINC Database Search


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

MMsINC code: MMs02311660

Type: Neutral
Formula: C₉H₁₆N₂O₂

SMILES:

OC(=O)C(NCCC#N)CC(C)C

InChI:

InChI=1/C9H16N2O2/c1-7(2)6-8(9(12)13)11-5-3-4-10/h7-8,11H,3,5-6H2,1-2H3,(H,12,13)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.7276 kcal/mol

Physical Properties
Molecular Weight: 184.239 g/mol	logS: -1.17203	SlogP: 0.988984	Reactive groups: 0

Topological Properties
Globularity: 0.168499	Sterimol/B1: 2.51588	Sterimol/B2: 2.55897	Sterimol/B3: 4.14687
Sterimol/B4: 6.57103	Sterimol/L: 12.5935

Surface and Volume Properties
Accessible surface: 413.69	Positive charged surface: 279.955	Negative charged surface: 133.735	Volume: 192.125
Hydrophobic surface: 196.888	Hydrophilic surface: 216.802

Pharmacophoric Properties
Hydrogen bond donors: 3	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: no related molecules available.