MMsINC Database Search


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

MMsINC code: MMs01631656

Type: Neutral
Formula: C₁₈H₂₁NO₃

SMILES:

O(C)c1ccc(cc1)CC(=O)NCCc1ccc(OC)cc1

InChI:

InChI=1/C18H21NO3/c1-21-16-7-3-14(4-8-16)11-12-19-18(20)13-15-5-9-17(22-2)10-6-15/h3-10H,11-13H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.3651 kcal/mol

Physical Properties
Molecular Weight: 299.37 g/mol	logS: -3.52261	SlogP: 2.60514	Reactive groups: 0

Topological Properties
Globularity: 0.0576619	Sterimol/B1: 2.25991	Sterimol/B2: 3.50591	Sterimol/B3: 4.75344
Sterimol/B4: 5.77476	Sterimol/L: 20.0268

Surface and Volume Properties
Accessible surface: 605.095	Positive charged surface: 434.798	Negative charged surface: 170.297	Volume: 305
Hydrophobic surface: 538.807	Hydrophilic surface: 66.288

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.