MMsINC Database Search


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

MMsINC code: MMs00061717

Type: Neutral
Formula: C₁₈H₂₃NO₃

SMILES:

Oc1cc2c(n(c(C)c2C(OCC)=O)C2CCCCC2)cc1

InChI:

InChI=1/C18H23NO3/c1-3-22-18(21)17-12(2)19(13-7-5-4-6-8-13)16-10-9-14(20)11-15(16)17/h9-11,13,20H,3-8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.3228 kcal/mol

Physical Properties
Molecular Weight: 301.386 g/mol	logS: -3.70031	SlogP: 4.43272	Reactive groups: 0

Topological Properties
Globularity: 0.0934104	Sterimol/B1: 2.78914	Sterimol/B2: 3.08886	Sterimol/B3: 4.83733
Sterimol/B4: 7.99413	Sterimol/L: 15.7719

Surface and Volume Properties
Accessible surface: 565.227	Positive charged surface: 377.246	Negative charged surface: 182.593	Volume: 302.25
Hydrophobic surface: 453.974	Hydrophilic surface: 111.253

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.