MMsINC Database Search


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

MMsINC code: MMs02317147

Type: Ionized
Formula: C₁₃H₁₈NO₂+

SMILES:

O1CC[NH+](CC1)C1c2c(CC1O)cccc2

InChI:

InChI=1/C13H17NO2/c15-12-9-10-3-1-2-4-11(10)13(12)14-5-7-16-8-6-14/h1-4,12-13,15H,5-9H2/p+1/t12-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.8873 kcal/mol

Physical Properties
Molecular Weight: 220.292 g/mol	logS: -1.50475	SlogP: -0.34473	Reactive groups: 0

Topological Properties
Globularity: 0.152721	Sterimol/B1: 2.93868	Sterimol/B2: 3.11301	Sterimol/B3: 3.67852
Sterimol/B4: 6.15593	Sterimol/L: 12.2299

Surface and Volume Properties
Accessible surface: 428.296	Positive charged surface: 318.109	Negative charged surface: 110.186	Volume: 225.875
Hydrophobic surface: 353.967	Hydrophilic surface: 74.329

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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:

Parent related molecule:

MMs02317146
NCID-ZINC01683535