MMsINC Database Search


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

MMsINC code: MMs01612727

Type: Neutral
Formula: C₁₉H₁₉NO₃

SMILES:

O(C(=O)c1ccc(cc1)C(=O)NC1CCCc2c1cccc2)C

InChI:

InChI=1/C19H19NO3/c1-23-19(22)15-11-9-14(10-12-15)18(21)20-17-8-4-6-13-5-2-3-7-16(13)17/h2-3,5,7,9-12,17H,4,6,8H2,1H3,(H,20,21)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.8141 kcal/mol

Physical Properties
Molecular Weight: 309.365 g/mol	logS: -4.5815	SlogP: 3.37607	Reactive groups: 0

Topological Properties
Globularity: 0.0706082	Sterimol/B1: 2.33339	Sterimol/B2: 4.02221	Sterimol/B3: 5.22756
Sterimol/B4: 5.64338	Sterimol/L: 16.9949

Surface and Volume Properties
Accessible surface: 564.798	Positive charged surface: 363.954	Negative charged surface: 200.843	Volume: 303.875
Hydrophobic surface: 495.196	Hydrophilic surface: 69.602

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.