MMsINC Database Search


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

MMsINC code: MMs00340379

Type: Ionized
Formula: C₂₂H₁₆NO₆-

SMILES:

O1c2c(c3OC(=O)C=Cc3cc2)\C(=C\Nc2ccccc2C(=O)[O-])\C(=O)C1(C)C

InChI:

InChI=1/C22H17NO6/c1-22(2)20(25)14(11-23-15-6-4-3-5-13(15)21(26)27)18-16(29-22)9-7-12-8-10-17(24)28-19(12)18/h3-11,23H,1-2H3,(H,26,27)/p-1/b14-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.516 kcal/mol

Physical Properties
Molecular Weight: 390.371 g/mol	logS: -6.03236	SlogP: 2.1754	Reactive groups: 1

Topological Properties
Globularity: 0.0963675	Sterimol/B1: 3.22636	Sterimol/B2: 3.92078	Sterimol/B3: 4.57874
Sterimol/B4: 7.85749	Sterimol/L: 14.9125

Surface and Volume Properties
Accessible surface: 591.226	Positive charged surface: 302.115	Negative charged surface: 289.111	Volume: 349.125
Hydrophobic surface: 422.045	Hydrophilic surface: 169.181

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs00340377
ASINEX-ZINC04478351