MMsINC Database Search


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

MMsINC code: MMs00537023

Type: Neutral
Formula: C₁₂H₁₃NO

SMILES:

OC1CCCc2c1[nH]c1c2cccc1

InChI:

InChI=1/C12H13NO/c14-11-7-3-5-9-8-4-1-2-6-10(8)13-12(9)11/h1-2,4,6,11,13-14H,3,5,7H2/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.6768 kcal/mol

Physical Properties
Molecular Weight: 187.242 g/mol	logS: -2.18613	SlogP: 2.63307	Reactive groups: 0

Topological Properties
Globularity: 0.0455146	Sterimol/B1: 2.75379	Sterimol/B2: 3.04519	Sterimol/B3: 3.09005
Sterimol/B4: 4.96517	Sterimol/L: 11.9058

Surface and Volume Properties
Accessible surface: 387.33	Positive charged surface: 256.78	Negative charged surface: 124.707	Volume: 188.5
Hydrophobic surface: 315.568	Hydrophilic surface: 71.762

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.