MMsINC Database Search


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

MMsINC code: MMs02738605

Type: Ionized
Formula: C₂₂H₁₄NO₄-

SMILES:

O(C(=O)c1ccc(cc1)-c1nc2c(c3c(cc2)cccc3)c(c1)C(=O)[O-])C

InChI:

InChI=1/C22H15NO4/c1-27-22(26)15-8-6-14(7-9-15)19-12-17(21(24)25)20-16-5-3-2-4-13(16)10-11-18(20)23-19/h2-12H,1H3,(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.566 kcal/mol

Physical Properties
Molecular Weight: 356.357 g/mol	logS: -6.85806	SlogP: 3.2051	Reactive groups: 0

Topological Properties
Globularity: 0.012751	Sterimol/B1: 2.20522	Sterimol/B2: 3.67793	Sterimol/B3: 4.91908
Sterimol/B4: 5.06823	Sterimol/L: 19.4822

Surface and Volume Properties
Accessible surface: 603.713	Positive charged surface: 307.039	Negative charged surface: 275.205	Volume: 329.125
Hydrophobic surface: 469.866	Hydrophilic surface: 133.847

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:

MMs02738604
PUBCHEM-ZINC00811389