MMsINC Database Search


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

MMsINC code: MMs00057319

Type: Neutral
Formula: C₂₂H₂₉NO₄

SMILES:

O(C)c1ccccc1C1CCN(CC1)CC(O)COc1ccc(OC)cc1

InChI:

InChI=1/C22H29NO4/c1-25-19-7-9-20(10-8-19)27-16-18(24)15-23-13-11-17(12-14-23)21-5-3-4-6-22(21)26-2/h3-10,17-18,24H,11-16H2,1-2H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.605 kcal/mol

Physical Properties
Molecular Weight: 371.477 g/mol	logS: -3.48768	SlogP: 3.3231	Reactive groups: 0

Topological Properties
Globularity: 0.0337829	Sterimol/B1: 3.5299	Sterimol/B2: 3.72116	Sterimol/B3: 3.8998
Sterimol/B4: 5.99179	Sterimol/L: 22.166

Surface and Volume Properties
Accessible surface: 686.804	Positive charged surface: 526.203	Negative charged surface: 160.6	Volume: 376.25
Hydrophobic surface: 626.54	Hydrophilic surface: 60.264

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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

MMs00057320
APOLLO-ZINC04276666