MMsINC Database Search


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

MMsINC code: MMs02291530

Type: Neutral
Formula: C₉H₁₉NO₂

SMILES:

OC(=O)C(N)(CCCCCC)C

InChI:

InChI=1/C9H19NO2/c1-3-4-5-6-7-9(2,10)8(11)12/h3-7,10H2,1-2H3,(H,11,12)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.8691 kcal/mol

Physical Properties
Molecular Weight: 173.256 g/mol	logS: -2.19481	SlogP: 1.7588	Reactive groups: 0

Topological Properties
Globularity: 0.0819713	Sterimol/B1: 3.14736	Sterimol/B2: 3.28301	Sterimol/B3: 3.57408
Sterimol/B4: 3.75523	Sterimol/L: 14.2851

Surface and Volume Properties
Accessible surface: 413.066	Positive charged surface: 306.033	Negative charged surface: 107.032	Volume: 190.125
Hydrophobic surface: 243.073	Hydrophilic surface: 169.993

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.