MMsINC Database Search


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

MMsINC code: MMs00042889

Type: Neutral
Formula: C₁₂H₁₃NO₄

SMILES:

O(C)c1ccc(N2CC(CC2=O)C(O)=O)cc1

InChI:

InChI=1/C12H13NO4/c1-17-10-4-2-9(3-5-10)13-7-8(12(15)16)6-11(13)14/h2-5,8H,6-7H2,1H3,(H,15,16)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.7919 kcal/mol

Physical Properties
Molecular Weight: 235.239 g/mol	logS: -1.31444	SlogP: 1.1327	Reactive groups: 0

Topological Properties
Globularity: 0.0225786	Sterimol/B1: 2.56525	Sterimol/B2: 3.11219	Sterimol/B3: 4.01101
Sterimol/B4: 4.38238	Sterimol/L: 15.6421

Surface and Volume Properties
Accessible surface: 441.334	Positive charged surface: 291.38	Negative charged surface: 149.954	Volume: 215.25
Hydrophobic surface: 300.888	Hydrophilic surface: 140.446

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00042890
APOLLO-ZINC00112569