MMsINC Database Search


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

MMsINC code: MMs02231194

Type: Neutral
Formula: C₁₁H₂₃NO₂

SMILES:

OC(=O)C(N)CCC(CC(C)(C)C)C

InChI:

InChI=1/C11H23NO2/c1-8(7-11(2,3)4)5-6-9(12)10(13)14/h8-9H,5-7,12H2,1-4H3,(H,13,14)/t8-,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.5787 kcal/mol

Physical Properties
Molecular Weight: 201.31 g/mol	logS: -3.41326	SlogP: 2.2508	Reactive groups: 0

Topological Properties
Globularity: 0.133551	Sterimol/B1: 2.25223	Sterimol/B2: 2.44811	Sterimol/B3: 4.61762
Sterimol/B4: 4.96617	Sterimol/L: 13.4714

Surface and Volume Properties
Accessible surface: 437.92	Positive charged surface: 302.924	Negative charged surface: 134.996	Volume: 221.625
Hydrophobic surface: 229.658	Hydrophilic surface: 208.262

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.