MMsINC Database Search


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

MMsINC code: MMs00002415

Type: Neutral
Formula: C₁₂H₁₁NO₅

SMILES:

O=C1N(CC(C1)C(O)=O)c1cc(ccc1)C(O)=O

InChI:

InChI=1/C12H11NO5/c14-10-5-8(12(17)18)6-13(10)9-3-1-2-7(4-9)11(15)16/h1-4,8H,5-6H2,(H,15,16)(H,17,18)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.874 kcal/mol

Physical Properties
Molecular Weight: 249.222 g/mol	logS: -1.23346	SlogP: 0.8223	Reactive groups: 0

Topological Properties
Globularity: 0.0216154	Sterimol/B1: 2.54121	Sterimol/B2: 2.57475	Sterimol/B3: 3.10624
Sterimol/B4: 6.21399	Sterimol/L: 14.9166

Surface and Volume Properties
Accessible surface: 437.675	Positive charged surface: 251.384	Negative charged surface: 186.292	Volume: 214.5
Hydrophobic surface: 214.169	Hydrophilic surface: 223.506

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00002416
ACDBLOCKS-ZINC04235140