MMsINC Database Search


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

MMsINC code: MMs03425732

Type: Neutral
Formula: C₂₂H₂₇NO₄

SMILES:

O(Cc1ccc(cc1)C(=O)N1CCCC1)c1ccc(cc1OC)C(O)CC

InChI:

InChI=1/C22H27NO4/c1-3-19(24)18-10-11-20(21(14-18)26-2)27-15-16-6-8-17(9-7-16)22(25)23-12-4-5-13-23/h6-11,14,19,24H,3-5,12-13,15H2,1-2H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.48 kcal/mol

Physical Properties
Molecular Weight: 369.461 g/mol	logS: -4.14606	SlogP: 4.3155	Reactive groups: 0

Topological Properties
Globularity: 0.0502883	Sterimol/B1: 2.50547	Sterimol/B2: 4.3971	Sterimol/B3: 4.83279
Sterimol/B4: 5.43455	Sterimol/L: 20.6402

Surface and Volume Properties
Accessible surface: 685.609	Positive charged surface: 485.683	Negative charged surface: 199.926	Volume: 370.625
Hydrophobic surface: 571.823	Hydrophilic surface: 113.786

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.