MMsINC Database Search


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

MMsINC code: MMs03727784

Type: Neutral
Formula: C₁₁H₁₃NO₄

SMILES:

Oc1ccccc1\C=N\C(C(O)C)C(O)=O

InChI:

InChI=1/C11H13NO4/c1-7(13)10(11(15)16)12-6-8-4-2-3-5-9(8)14/h2-7,10,13-14H,1H3,(H,15,16)/b12-6+/t7-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.9008 kcal/mol

Physical Properties
Molecular Weight: 223.228 g/mol	logS: -1.24432	SlogP: 0.6451	Reactive groups: 0

Topological Properties
Globularity: 0.0965638	Sterimol/B1: 2.39292	Sterimol/B2: 3.48206	Sterimol/B3: 4.29359
Sterimol/B4: 4.96155	Sterimol/L: 13.1177

Surface and Volume Properties
Accessible surface: 431.815	Positive charged surface: 275.089	Negative charged surface: 156.726	Volume: 209.125
Hydrophobic surface: 254.916	Hydrophilic surface: 176.899

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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

MMs03727785
PUBCHEM-ZINC06437308