MMsINC Database Search


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

MMsINC code: MMs01982270

Type: Ionized
Formula: C₂₀H₁₄ClN₂O₆-

SMILES:

ClC1=C(Nc2cc(ccc2)C(=O)[O-])C(=O)N(C1=O)c1ccccc1C(OCC)=O

InChI:

InChI=1/C20H15ClN2O6/c1-2-29-20(28)13-8-3-4-9-14(13)23-17(24)15(21)16(18(23)25)22-12-7-5-6-11(10-12)19(26)27/h3-10,22H,2H2,1H3,(H,26,27)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.192 kcal/mol

Physical Properties
Molecular Weight: 413.793 g/mol	logS: -5.94892	SlogP: 1.7714	Reactive groups: 1

Topological Properties
Globularity: 0.0283215	Sterimol/B1: 3.38004	Sterimol/B2: 3.47349	Sterimol/B3: 3.4814
Sterimol/B4: 8.05549	Sterimol/L: 18.9415

Surface and Volume Properties
Accessible surface: 639.238	Positive charged surface: 303.386	Negative charged surface: 335.852	Volume: 352.5
Hydrophobic surface: 445.276	Hydrophilic surface: 193.962

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:

MMs01982269
IFLAB-ZINC00956213