MMsINC Database Search


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

MMsINC code: MMs00110070

Type: Ionized
Formula: C₁₇H₁₁NO₇-2

SMILES:

O(C(=O)C)c1ccc(cc1)C(=O)Nc1cc(cc(c1)C(=O)[O-])C(=O)[O-]

InChI:

InChI=1/C17H13NO7/c1-9(19)25-14-4-2-10(3-5-14)15(20)18-13-7-11(16(21)22)6-12(8-13)17(23)24/h2-8H,1H3,(H,18,20)(H,21,22)(H,23,24)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.3474 kcal/mol

Physical Properties
Molecular Weight: 341.275 g/mol	logS: -4.16809	SlogP: -0.4088	Reactive groups: 0

Topological Properties
Globularity: 0.0197736	Sterimol/B1: 3.02888	Sterimol/B2: 3.38226	Sterimol/B3: 5.06061
Sterimol/B4: 5.67617	Sterimol/L: 18.0666

Surface and Volume Properties
Accessible surface: 575.189	Positive charged surface: 250.551	Negative charged surface: 324.638	Volume: 293.125
Hydrophobic surface: 308.882	Hydrophilic surface: 266.307

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 4	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:

MMs00110069
ASINEX-ZINC00289556