MMsINC Database Search


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

MMsINC code: MMs02704480

Type: Neutral
Formula: C₁₃H₁₉NO₂

SMILES:

O(C)c1cc(ccc1)C(=O)NCCC(C)C

InChI:

InChI=1/C13H19NO2/c1-10(2)7-8-14-13(15)11-5-4-6-12(9-11)16-3/h4-6,9-10H,7-8H2,1-3H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.3549 kcal/mol

Physical Properties
Molecular Weight: 221.3 g/mol	logS: -3.14081	SlogP: 2.4711	Reactive groups: 0

Topological Properties
Globularity: 0.023728	Sterimol/B1: 2.46198	Sterimol/B2: 3.31988	Sterimol/B3: 3.57933
Sterimol/B4: 4.69704	Sterimol/L: 16.8131

Surface and Volume Properties
Accessible surface: 478.063	Positive charged surface: 336.778	Negative charged surface: 141.285	Volume: 235.5
Hydrophobic surface: 383.59	Hydrophilic surface: 94.473

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

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.