MMsINC Database Search


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

MMsINC code: MMs03541235

Type: Neutral
Formula: C₁₆H₁₃NO₅

SMILES:

Oc1ccccc1C(=O)NC(=O)Cc1ccc(cc1)C(O)=O

InChI:

InChI=1/C16H13NO5/c18-13-4-2-1-3-12(13)15(20)17-14(19)9-10-5-7-11(8-6-10)16(21)22/h1-8,18H,9H2,(H,21,22)(H,17,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3709 kcal/mol

Physical Properties
Molecular Weight: 299.282 g/mol	logS: -3.35514	SlogP: 1.58947	Reactive groups: 0

Topological Properties
Globularity: 0.0430092	Sterimol/B1: 2.50184	Sterimol/B2: 3.47909	Sterimol/B3: 3.77554
Sterimol/B4: 5.68182	Sterimol/L: 18.1285

Surface and Volume Properties
Accessible surface: 535.025	Positive charged surface: 302.061	Negative charged surface: 232.964	Volume: 267.375
Hydrophobic surface: 334.436	Hydrophilic surface: 200.589

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs03541236
PUBCHEM-ZINC06095180