MMsINC Database Search


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

MMsINC code: MMs03462973

Type: Neutral
Formula: C₁₃H₁₉NO₂

SMILES:

O(C(=O)C(N)Cc1ccccc1)CC(C)C

InChI:

InChI=1/C13H19NO2/c1-10(2)9-16-13(15)12(14)8-11-6-4-3-5-7-11/h3-7,10,12H,8-9,14H2,1-2H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.052 kcal/mol

Physical Properties
Molecular Weight: 221.3 g/mol	logS: -2.25019	SlogP: 1.75557	Reactive groups: 0

Topological Properties
Globularity: 0.0500545	Sterimol/B1: 2.29667	Sterimol/B2: 3.13547	Sterimol/B3: 4.06837
Sterimol/B4: 5.41643	Sterimol/L: 15.2796

Surface and Volume Properties
Accessible surface: 483.437	Positive charged surface: 317.139	Negative charged surface: 166.298	Volume: 237.75
Hydrophobic surface: 366.879	Hydrophilic surface: 116.558

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

MMs03462974
PUBCHEM-ZINC05962704