MMsINC Database Search


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

MMsINC code: MMs00733184

Type: Neutral
Formula: C₁₄H₁₉NO₂

SMILES:

O(CCCC)c1ccc(cc1)C(=O)NCC=C

InChI:

InChI=1/C14H19NO2/c1-3-5-11-17-13-8-6-12(7-9-13)14(16)15-10-4-2/h4,6-9H,2-3,5,10-11H2,1H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.9729 kcal/mol

Physical Properties
Molecular Weight: 233.311 g/mol	logS: -3.12182	SlogP: 2.7813	Reactive groups: 0

Topological Properties
Globularity: 0.0162092	Sterimol/B1: 2.67363	Sterimol/B2: 2.77396	Sterimol/B3: 3.44479
Sterimol/B4: 5.79354	Sterimol/L: 17.5525

Surface and Volume Properties
Accessible surface: 518.65	Positive charged surface: 336.759	Negative charged surface: 181.891	Volume: 247.875
Hydrophobic surface: 386.646	Hydrophilic surface: 132.004

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.