MMsINC Database Search


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

MMsINC code: MMs03352662

Type: Neutral
Formula: C₁₁H₁₅NO₂

SMILES:

O1CCN(CC1(O)c1ccccc1)C

InChI:

InChI=1/C11H15NO2/c1-12-7-8-14-11(13,9-12)10-5-3-2-4-6-10/h2-6,13H,7-9H2,1H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.825 kcal/mol

Physical Properties
Molecular Weight: 193.246 g/mol	logS: -1.40123	SlogP: 1.1052	Reactive groups: 0

Topological Properties
Globularity: 0.170579	Sterimol/B1: 2.50086	Sterimol/B2: 2.77749	Sterimol/B3: 4.53822
Sterimol/B4: 5.81284	Sterimol/L: 12.2579

Surface and Volume Properties
Accessible surface: 400.025	Positive charged surface: 302.129	Negative charged surface: 97.8956	Volume: 196.875
Hydrophobic surface: 360.332	Hydrophilic surface: 39.693

Pharmacophoric Properties
Hydrogen bond donors: 1	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.