MMsINC Database Search


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

MMsINC code: MMs03323500

Type: Neutral
Formula: C₁₆H₁₃NO₅

SMILES:

OC(=O)c1cc(ccc1C(=O)NCc1ccccc1)C(O)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.823 kcal/mol

Physical Properties
Molecular Weight: 299.282 g/mol	logS: -3.23771	SlogP: 2.2794	Reactive groups: 0

Topological Properties
Globularity: 0.0733373	Sterimol/B1: 3.01274	Sterimol/B2: 3.54164	Sterimol/B3: 4.59793
Sterimol/B4: 6.61046	Sterimol/L: 15.5573

Surface and Volume Properties
Accessible surface: 528.274	Positive charged surface: 296.331	Negative charged surface: 231.943	Volume: 268.375
Hydrophobic surface: 310.599	Hydrophilic surface: 217.675

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

MMs03323501
PUBCHEM-ZINC05610683