MMsINC Database Search


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

MMsINC code: MMs03543785

Type: Neutral
Formula: C₁₇H₁₃NO₅

SMILES:

OC(=O)c1cc(cc(NC(=O)\C=C/c2ccccc2)c1)C(O)=O

InChI:

InChI=1/C17H13NO5/c19-15(7-6-11-4-2-1-3-5-11)18-14-9-12(16(20)21)8-13(10-14)17(22)23/h1-10H,(H,18,19)(H,20,21)(H,22,23)/b7-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.628 kcal/mol

Physical Properties
Molecular Weight: 311.293 g/mol	logS: -3.79949	SlogP: 2.7349	Reactive groups: 0

Topological Properties
Globularity: 0.113597	Sterimol/B1: 2.91586	Sterimol/B2: 4.00617	Sterimol/B3: 4.91744
Sterimol/B4: 6.36775	Sterimol/L: 14.8376

Surface and Volume Properties
Accessible surface: 549.676	Positive charged surface: 309.656	Negative charged surface: 240.02	Volume: 280.125
Hydrophobic surface: 330.675	Hydrophilic surface: 219.001

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	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:

Ions/Tautomers related molecules

MMs03543786
PUBCHEM-ZINC06103130