MMsINC Database Search


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

MMsINC code: MMs03202154

Type: Neutral
Formula: C₁₁H₁₇NO₂

SMILES:

OC1=C2C(CC(N)CCC2)CCC1=O

InChI:

InChI=1/C11H17NO2/c12-8-2-1-3-9-7(6-8)4-5-10(13)11(9)14/h7-8,14H,1-6,12H2/t7-,8+/m1/s1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.8873 kcal/mol

Physical Properties
Molecular Weight: 195.262 g/mol	logS: -0.42782	SlogP: 1.6789	Reactive groups: 1

Topological Properties
Globularity: 0.224274	Sterimol/B1: 2.51214	Sterimol/B2: 2.9278	Sterimol/B3: 3.59734
Sterimol/B4: 5.87474	Sterimol/L: 10.0899

Surface and Volume Properties
Accessible surface: 375.797	Positive charged surface: 274.749	Negative charged surface: 101.049	Volume: 191.75
Hydrophobic surface: 239.667	Hydrophilic surface: 136.13

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs03202155
PUBCHEM-ZINC05114077