MMsINC Database Search


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

MMsINC code: MMs01786642

Type: Ionized
Formula: C₂₂H₂₂NO₆-

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)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.5764 kcal/mol

Physical Properties
Molecular Weight: 396.419 g/mol	logS: -5.11236	SlogP: 2.20242	Reactive groups: 0

Topological Properties
Globularity: 0.070949	Sterimol/B1: 2.12021	Sterimol/B2: 4.39239	Sterimol/B3: 4.79148
Sterimol/B4: 7.32439	Sterimol/L: 20.2417

Surface and Volume Properties
Accessible surface: 649.466	Positive charged surface: 390.69	Negative charged surface: 253.829	Volume: 365.5
Hydrophobic surface: 464.805	Hydrophilic surface: 184.661

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	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:

Parent related molecule:

MMs01786641
IBS-ZINC02107169