MMsINC Database Search


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

MMsINC code: MMs00376537

Type: Ionized
Formula: C₁₆H₁₀NO₅-

SMILES:

Oc1ccc(cc1N1C(=O)c2c(ccc(c2)C(=O)[O-])C1=O)C

InChI:

InChI=1/C16H11NO5/c1-8-2-5-13(18)12(6-8)17-14(19)10-4-3-9(16(21)22)7-11(10)15(17)20/h2-7,18H,1H3,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.7144 kcal/mol

Physical Properties
Molecular Weight: 296.258 g/mol	logS: -4.10041	SlogP: 0.86472	Reactive groups: 0

Topological Properties
Globularity: 0.00541146	Sterimol/B1: 2.14918	Sterimol/B2: 2.47841	Sterimol/B3: 2.71609
Sterimol/B4: 6.3709	Sterimol/L: 15.8605

Surface and Volume Properties
Accessible surface: 486.424	Positive charged surface: 231.174	Negative charged surface: 255.25	Volume: 256.625
Hydrophobic surface: 304.569	Hydrophilic surface: 181.855

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:

MMs00376536
ASINEX-ZINC04838138