MMsINC Database Search


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

MMsINC code: MMs01786641

Type: Neutral
Formula: C₂₂H₂₃NO₆

SMILES:

O1c2c(cc3c(occ3C)c2)C(C)=C(CCC(=O)N2CCC(CC2)C(O)=O)C1=O

InChI:

InChI=1/C22H23NO6/c1-12-11-28-18-10-19-17(9-16(12)18)13(2)15(22(27)29-19)3-4-20(24)23-7-5-14(6-8-23)21(25)26/h9-11,14H,3-8H2,1-2H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.5173 kcal/mol

Physical Properties
Molecular Weight: 397.427 g/mol	logS: -4.85191	SlogP: 3.53712	Reactive groups: 0

Topological Properties
Globularity: 0.0687794	Sterimol/B1: 2.53126	Sterimol/B2: 3.12511	Sterimol/B3: 5.71981
Sterimol/B4: 6.1712	Sterimol/L: 19.6372

Surface and Volume Properties
Accessible surface: 654.534	Positive charged surface: 398.546	Negative charged surface: 250.182	Volume: 366.625
Hydrophobic surface: 466.58	Hydrophilic surface: 187.954

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01786642
IBS-ZINC02107169