MMsINC Database Search


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

MMsINC code: MMs02524211

Type: Neutral
Formula: C₁₅H₂₁NO₃

SMILES:

O1CCCC1CNC(=O)CCCOc1ccccc1

InChI:

InChI=1/C15H21NO3/c17-15(16-12-14-8-4-10-19-14)9-5-11-18-13-6-2-1-3-7-13/h1-3,6-7,14H,4-5,8-12H2,(H,16,17)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.7887 kcal/mol

Physical Properties
Molecular Weight: 263.337 g/mol	logS: -2.38654	SlogP: 2.1408	Reactive groups: 0

Topological Properties
Globularity: 0.0163687	Sterimol/B1: 2.90721	Sterimol/B2: 3.0895	Sterimol/B3: 3.33016
Sterimol/B4: 4.46179	Sterimol/L: 19.3691

Surface and Volume Properties
Accessible surface: 559.269	Positive charged surface: 399.627	Negative charged surface: 159.642	Volume: 269.875
Hydrophobic surface: 494.237	Hydrophilic surface: 65.032

Pharmacophoric Properties
Hydrogen bond donors: 1	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.