MMsINC Database Search


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

MMsINC code: MMs01293056

Type: Neutral
Formula: C₁₀H₁₁NO₄

SMILES:

O(C)c1ccc(cc1)\C=N\OCC(O)=O

InChI:

InChI=1/C10H11NO4/c1-14-9-4-2-8(3-5-9)6-11-15-7-10(12)13/h2-6H,7H2,1H3,(H,12,13)/b11-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.5042 kcal/mol

Physical Properties
Molecular Weight: 209.201 g/mol	logS: -1.66476	SlogP: 1.1303	Reactive groups: 0

Topological Properties
Globularity: 0.00815296	Sterimol/B1: 1.97327	Sterimol/B2: 2.37592	Sterimol/B3: 2.37614
Sterimol/B4: 5.74831	Sterimol/L: 16.1569

Surface and Volume Properties
Accessible surface: 442.456	Positive charged surface: 301.889	Negative charged surface: 140.566	Volume: 193.5
Hydrophobic surface: 292.897	Hydrophilic surface: 149.559

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

MMs01293057
ENAMINE-ZINC03167350