MMsINC Database Search


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

MMsINC code: MMs03406576

Type: Neutral
Formula: C₁₉H₂₁NO₃

SMILES:

OC(=O)C(NC(=O)c1ccc(cc1)-c1ccccc1)CC(C)C

InChI:

InChI=1/C19H21NO3/c1-13(2)12-17(19(22)23)20-18(21)16-10-8-15(9-11-16)14-6-4-3-5-7-14/h3-11,13,17H,12H2,1-2H3,(H,20,21)(H,22,23)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.7885 kcal/mol

Physical Properties
Molecular Weight: 311.381 g/mol	logS: -5.51265	SlogP: 3.5827	Reactive groups: 0

Topological Properties
Globularity: 0.066999	Sterimol/B1: 2.17833	Sterimol/B2: 3.93024	Sterimol/B3: 4.05839
Sterimol/B4: 7.05402	Sterimol/L: 17.0094

Surface and Volume Properties
Accessible surface: 582.394	Positive charged surface: 317.003	Negative charged surface: 254.867	Volume: 313.75
Hydrophobic surface: 427.258	Hydrophilic surface: 155.136

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

MMs03406577
PUBCHEM-ZINC05833141