MMsINC Database Search


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

MMsINC code: MMs00508070

Type: Neutral
Formula: C₂₂H₂₃NO₆

SMILES:

O(C)c1cc(ccc1OC)C(Oc1cc2c(n(C)c(C)c2C(OCC)=O)cc1)=O

InChI:

InChI=1/C22H23NO6/c1-6-28-22(25)20-13(2)23(3)17-9-8-15(12-16(17)20)29-21(24)14-7-10-18(26-4)19(11-14)27-5/h7-12H,6H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.312 kcal/mol

Physical Properties
Molecular Weight: 397.427 g/mol	logS: -4.80594	SlogP: 4.25902	Reactive groups: 0

Topological Properties
Globularity: 0.104567	Sterimol/B1: 2.52936	Sterimol/B2: 2.85226	Sterimol/B3: 6.65639
Sterimol/B4: 10.2755	Sterimol/L: 18.2839

Surface and Volume Properties
Accessible surface: 708.401	Positive charged surface: 492.674	Negative charged surface: 210.769	Volume: 378.375
Hydrophobic surface: 598.415	Hydrophilic surface: 109.986

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.