MMsINC Database Search


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

MMsINC code: MMs02663070

Type: Neutral
Formula: C₁₀H₁₁NO₄

SMILES:

O(CC(=O)Nc1ccccc1C(O)=O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0259 kcal/mol

Physical Properties
Molecular Weight: 209.201 g/mol	logS: -1.69901	SlogP: 0.9697	Reactive groups: 0

Topological Properties
Globularity: 0.0178066	Sterimol/B1: 2.20735	Sterimol/B2: 2.8578	Sterimol/B3: 4.65377
Sterimol/B4: 5.16229	Sterimol/L: 13.1927

Surface and Volume Properties
Accessible surface: 416.536	Positive charged surface: 281.333	Negative charged surface: 135.204	Volume: 190.875
Hydrophobic surface: 281.349	Hydrophilic surface: 135.187

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

MMs02663071
PUBCHEM-ZINC00363241