MMsINC Database Search


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

MMsINC code: MMs03274565

Type: Neutral
Formula: C₁₁H₁₉NO

SMILES:

O=CNC1CC2CCC1(C)C2(C)C

InChI:

InChI=1/C11H19NO/c1-10(2)8-4-5-11(10,3)9(6-8)12-7-13/h7-9H,4-6H2,1-3H3,(H,12,13)/t8-,9-,11+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1506 kcal/mol

Physical Properties
Molecular Weight: 181.279 g/mol	logS: -2.46247	SlogP: 1.9472	Reactive groups: 0

Topological Properties
Globularity: 0.477733	Sterimol/B1: 2.75703	Sterimol/B2: 3.43512	Sterimol/B3: 4.61311
Sterimol/B4: 5.26542	Sterimol/L: 10.0426

Surface and Volume Properties
Accessible surface: 370.477	Positive charged surface: 270.038	Negative charged surface: 100.44	Volume: 195.375
Hydrophobic surface: 260.655	Hydrophilic surface: 109.822

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.