MMsINC Database Search


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

MMsINC code: MMs02405410

Type: Neutral
Formula: C₁₃H₁₄O₄

SMILES:

O(C)c1cc2c(CC(CC2=O)C(OC)=O)cc1

InChI:

InChI=1/C13H14O4/c1-16-10-4-3-8-5-9(13(15)17-2)6-12(14)11(8)7-10/h3-4,7,9H,5-6H2,1-2H3/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.7954 kcal/mol

Physical Properties
Molecular Weight: 234.251 g/mol	logS: -1.97061	SlogP: 1.61327	Reactive groups: 0

Topological Properties
Globularity: 0.0251299	Sterimol/B1: 2.74394	Sterimol/B2: 3.10778	Sterimol/B3: 3.77225
Sterimol/B4: 4.93911	Sterimol/L: 15.8278

Surface and Volume Properties
Accessible surface: 452.89	Positive charged surface: 324.789	Negative charged surface: 128.102	Volume: 221.25
Hydrophobic surface: 368.282	Hydrophilic surface: 84.608

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: no related molecules available.