MMsINC Database Search


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

MMsINC code: MMs00073105

Type: Neutral
Formula: C₁₃H₁₄N₂O₂

SMILES:

OC(=O)C1(NCCc2c1[nH]c1c2cccc1)C

InChI:

InChI=1/C13H14N2O2/c1-13(12(16)17)11-9(6-7-14-13)8-4-2-3-5-10(8)15-11/h2-5,14-15H,6-7H2,1H3,(H,16,17)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.2679 kcal/mol

Physical Properties
Molecular Weight: 230.267 g/mol	logS: -2.07512	SlogP: 1.92487	Reactive groups: 0

Topological Properties
Globularity: 0.119699	Sterimol/B1: 2.08404	Sterimol/B2: 3.70941	Sterimol/B3: 4.65678
Sterimol/B4: 4.97849	Sterimol/L: 11.9658

Surface and Volume Properties
Accessible surface: 423.281	Positive charged surface: 269.61	Negative charged surface: 148.186	Volume: 218.5
Hydrophobic surface: 294.142	Hydrophilic surface: 129.139

Pharmacophoric Properties
Hydrogen bond donors: 4	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.