MMsINC Database Search


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

MMsINC code: MMs02221726

Type: Neutral
Formula: C₁₁H₁₃NO₅

SMILES:

Oc1ccc(cc1)C(C(N)C(O)=O)CC(O)=O

InChI:

InChI=1/C11H13NO5/c12-10(11(16)17)8(5-9(14)15)6-1-3-7(13)4-2-6/h1-4,8,10,13H,5,12H2,(H,14,15)(H,16,17)/t8-,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.6751 kcal/mol

Physical Properties
Molecular Weight: 239.227 g/mol	logS: -0.49748	SlogP: 0.3624	Reactive groups: 0

Topological Properties
Globularity: 0.229642	Sterimol/B1: 2.48919	Sterimol/B2: 4.73059	Sterimol/B3: 5.06459
Sterimol/B4: 5.99728	Sterimol/L: 11.5238

Surface and Volume Properties
Accessible surface: 422.892	Positive charged surface: 272.64	Negative charged surface: 150.252	Volume: 210.375
Hydrophobic surface: 157.845	Hydrophilic surface: 265.047

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02221727
NCID-ZINC01558803