MMsINC Database Search


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

MMsINC code: MMs02285668

Type: Neutral
Formula: C₁₁H₁₁NO₅

SMILES:

O(CCN(C=O)c1ccc(cc1)C(O)=O)C=O

InChI:

InChI=1/C11H11NO5/c13-7-12(5-6-17-8-14)10-3-1-9(2-4-10)11(15)16/h1-4,7-8H,5-6H2,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.6155 kcal/mol

Physical Properties
Molecular Weight: 237.211 g/mol	logS: -1.65111	SlogP: 0.5206	Reactive groups: 0

Topological Properties
Globularity: 0.106098	Sterimol/B1: 2.99867	Sterimol/B2: 3.57088	Sterimol/B3: 3.813
Sterimol/B4: 4.74543	Sterimol/L: 13.7739

Surface and Volume Properties
Accessible surface: 429.525	Positive charged surface: 260.541	Negative charged surface: 168.984	Volume: 209.75
Hydrophobic surface: 211.34	Hydrophilic surface: 218.185

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs02285669
NCID-ZINC01644637