MMsINC Database Search


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

MMsINC code: MMs01538711

Type: Neutral
Formula: C₂₂H₂₃NO₆

SMILES:

O(CC(C)C)c1ccc(cc1OC)C(OCCN1C(=O)c2c(cccc2)C1=O)=O

InChI:

InChI=1/C22H23NO6/c1-14(2)13-29-18-9-8-15(12-19(18)27-3)22(26)28-11-10-23-20(24)16-6-4-5-7-17(16)21(23)25/h4-9,12,14H,10-11,13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.3439 kcal/mol

Physical Properties
Molecular Weight: 397.427 g/mol	logS: -4.94231	SlogP: 3.183	Reactive groups: 0

Topological Properties
Globularity: 0.0834487	Sterimol/B1: 2.9168	Sterimol/B2: 4.44876	Sterimol/B3: 5.27421
Sterimol/B4: 7.88163	Sterimol/L: 16.8623

Surface and Volume Properties
Accessible surface: 688.556	Positive charged surface: 461.081	Negative charged surface: 227.475	Volume: 376.875
Hydrophobic surface: 537.61	Hydrophilic surface: 150.946

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.