MMsINC Database Search


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

MMsINC code: MMs03160693

Type: Neutral
Formula: C₁₅H₂₃NO₂

SMILES:

O(C(CC)C(=O)NC(CCC)C)c1ccccc1

InChI:

InChI=1/C15H23NO2/c1-4-9-12(3)16-15(17)14(5-2)18-13-10-7-6-8-11-13/h6-8,10-12,14H,4-5,9H2,1-3H3,(H,16,17)/t12-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.307 kcal/mol

Physical Properties
Molecular Weight: 249.354 g/mol	logS: -3.50822	SlogP: 3.1488	Reactive groups: 0

Topological Properties
Globularity: 0.0742596	Sterimol/B1: 3.55435	Sterimol/B2: 3.8052	Sterimol/B3: 3.80737
Sterimol/B4: 6.21302	Sterimol/L: 15.8423

Surface and Volume Properties
Accessible surface: 527.15	Positive charged surface: 345.201	Negative charged surface: 181.95	Volume: 268.125
Hydrophobic surface: 422.611	Hydrophilic surface: 104.539

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

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.