MMsINC Database Search


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

MMsINC code: MMs02375099

Type: Neutral
Formula: C₁₁H₁₃NO

SMILES:

O=C1N(c2c(C1)cccc2)CCC

InChI:

InChI=1/C11H13NO/c1-2-7-12-10-6-4-3-5-9(10)8-11(12)13/h3-6H,2,7-8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.4823 kcal/mol

Physical Properties
Molecular Weight: 175.231 g/mol	logS: -2.19383	SlogP: 1.98567	Reactive groups: 0

Topological Properties
Globularity: 0.0670844	Sterimol/B1: 2.41292	Sterimol/B2: 3.04662	Sterimol/B3: 3.93026
Sterimol/B4: 5.34197	Sterimol/L: 11.5951

Surface and Volume Properties
Accessible surface: 386.155	Positive charged surface: 253.733	Negative charged surface: 132.422	Volume: 182.25
Hydrophobic surface: 320.562	Hydrophilic surface: 65.593

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.