MMsINC Database Search


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

MMsINC code: MMs00837682

Type: Neutral
Formula: C₁₁H₁₃NO₄

SMILES:

O(CC)c1ccccc1C(=O)NCC(O)=O

InChI:

InChI=1/C11H13NO4/c1-2-16-9-6-4-3-5-8(9)11(15)12-7-10(13)14/h3-6H,2,7H2,1H3,(H,12,15)(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.4905 kcal/mol

Physical Properties
Molecular Weight: 223.228 g/mol	logS: -1.90444	SlogP: 0.8997	Reactive groups: 0

Topological Properties
Globularity: 0.0164312	Sterimol/B1: 1.969	Sterimol/B2: 2.37811	Sterimol/B3: 2.37815
Sterimol/B4: 8.16205	Sterimol/L: 13.9795

Surface and Volume Properties
Accessible surface: 444.931	Positive charged surface: 285.196	Negative charged surface: 159.735	Volume: 209.625
Hydrophobic surface: 277.789	Hydrophilic surface: 167.142

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00837683
CHEMDIV-ZINC00193732