MMsINC Database Search


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

MMsINC code: MMs00060077

Type: Neutral
Formula: C₁₁H₁₃NO₄

SMILES:

O(C)c1cc(ccc1)C(=O)NCC(OC)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.5038 kcal/mol

Physical Properties
Molecular Weight: 223.228 g/mol	logS: -1.98956	SlogP: 0.598	Reactive groups: 1

Topological Properties
Globularity: 0.0100187	Sterimol/B1: 2.37542	Sterimol/B2: 2.37671	Sterimol/B3: 3.7366
Sterimol/B4: 4.57911	Sterimol/L: 16.7573

Surface and Volume Properties
Accessible surface: 456.452	Positive charged surface: 322.211	Negative charged surface: 134.241	Volume: 210.25
Hydrophobic surface: 349.753	Hydrophilic surface: 106.699

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: no related molecules available.