MMsINC Database Search


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

MMsINC code: MMs02965575

Type: Ionized
Formula: C₂₂H₂₁N₂O₅-

SMILES:

O1c2cc(N(CC)CC)ccc2C=C(C(=O)Nc2cccc(C(=O)[O-])c2C)C1=O

InChI:

InChI=1/C22H22N2O5/c1-4-24(5-2)15-10-9-14-11-17(22(28)29-19(14)12-15)20(25)23-18-8-6-7-16(13(18)3)21(26)27/h6-12H,4-5H2,1-3H3,(H,23,25)(H,26,27)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.4153 kcal/mol

Physical Properties
Molecular Weight: 393.419 g/mol	logS: -5.74917	SlogP: 2.14582	Reactive groups: 0

Topological Properties
Globularity: 0.0158966	Sterimol/B1: 2.23881	Sterimol/B2: 3.32979	Sterimol/B3: 4.27614
Sterimol/B4: 6.30581	Sterimol/L: 20.1503

Surface and Volume Properties
Accessible surface: 650.715	Positive charged surface: 377.674	Negative charged surface: 273.041	Volume: 372.125
Hydrophobic surface: 437.744	Hydrophilic surface: 212.971

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02965574
PUBCHEM-ZINC02951568