MMsINC Database Search


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

MMsINC code: MMs02670297

Type: Neutral
Formula: C₁₈H₁₉NO₃

SMILES:

O1CCC(O)C12COc1c(cccc1)C2Nc1ccccc1

InChI:

InChI=1/C18H19NO3/c20-16-10-11-22-18(16)12-21-15-9-5-4-8-14(15)17(18)19-13-6-2-1-3-7-13/h1-9,16-17,19-20H,10-12H2/t16-,17+,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.126 kcal/mol

Physical Properties
Molecular Weight: 297.354 g/mol	logS: -3.43917	SlogP: 2.8477	Reactive groups: 0

Topological Properties
Globularity: 0.215711	Sterimol/B1: 3.56821	Sterimol/B2: 4.11404	Sterimol/B3: 4.59155
Sterimol/B4: 7.57391	Sterimol/L: 12.6155

Surface and Volume Properties
Accessible surface: 510.315	Positive charged surface: 329.477	Negative charged surface: 180.838	Volume: 286
Hydrophobic surface: 449.577	Hydrophilic surface: 60.738

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.