MMsINC Database Search


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

MMsINC code: MMs02823604

Type: Neutral
Formula: C₁₀H₁₃NO₅

SMILES:

Oc1cc(O)c(O)cc1CC(N)(C(O)=O)C

InChI:

InChI=1/C10H13NO5/c1-10(11,9(15)16)4-5-2-7(13)8(14)3-6(5)12/h2-3,12-14H,4,11H2,1H3,(H,15,16)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.854 kcal/mol

Physical Properties
Molecular Weight: 227.216 g/mol	logS: -0.34847	SlogP: 0.14787	Reactive groups: 0

Topological Properties
Globularity: 0.135273	Sterimol/B1: 2.37311	Sterimol/B2: 3.17123	Sterimol/B3: 4.34852
Sterimol/B4: 5.01847	Sterimol/L: 12.6519

Surface and Volume Properties
Accessible surface: 405.974	Positive charged surface: 262.982	Negative charged surface: 142.992	Volume: 197.375
Hydrophobic surface: 136.042	Hydrophilic surface: 269.932

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	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: no related molecules available.