MMsINC Database Search


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

MMsINC code: MMs01782784

Type: Neutral
Formula: C₂₂H₂₁NO₆

SMILES:

O1c2c(ccc(OC(=O)CCNC(OCc3ccccc3)=O)c2)C(C)=C(C)C1=O

InChI:

InChI=1/C22H21NO6/c1-14-15(2)21(25)29-19-12-17(8-9-18(14)19)28-20(24)10-11-23-22(26)27-13-16-6-4-3-5-7-16/h3-9,12H,10-11,13H2,1-2H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.0665 kcal/mol

Physical Properties
Molecular Weight: 395.411 g/mol	logS: -5.36372	SlogP: 3.8873	Reactive groups: 0

Topological Properties
Globularity: 0.0189608	Sterimol/B1: 2.94392	Sterimol/B2: 3.15803	Sterimol/B3: 3.97989
Sterimol/B4: 6.33386	Sterimol/L: 23.605

Surface and Volume Properties
Accessible surface: 706.661	Positive charged surface: 421.119	Negative charged surface: 285.543	Volume: 367.375
Hydrophobic surface: 539.123	Hydrophilic surface: 167.538

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.