MMsINC Database Search


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

MMsINC code: MMs03376130

Type: Neutral
Formula: C₁₂H₁₁NO₆

SMILES:

Oc1ccc(cc1NC(=O)\C=C\C(O)=O)CC(O)=O

InChI:

InChI=1/C12H11NO6/c14-9-2-1-7(6-12(18)19)5-8(9)13-10(15)3-4-11(16)17/h1-5,14H,6H2,(H,13,15)(H,16,17)(H,18,19)/b4-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.3508 kcal/mol

Physical Properties
Molecular Weight: 265.221 g/mol	logS: -1.75755	SlogP: 0.59857	Reactive groups: 0

Topological Properties
Globularity: 0.0419754	Sterimol/B1: 2.4231	Sterimol/B2: 3.84268	Sterimol/B3: 4.08976
Sterimol/B4: 5.9484	Sterimol/L: 14.771

Surface and Volume Properties
Accessible surface: 483.546	Positive charged surface: 281.97	Negative charged surface: 201.576	Volume: 227.625
Hydrophobic surface: 195.16	Hydrophilic surface: 288.386

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	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

MMs03376131
PUBCHEM-ZINC05762721