MMsINC Database Search


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

MMsINC code: MMs01038233

Type: Neutral
Formula: C₁₃H₁₂O₄

SMILES:

O1c2cc(O)ccc2C=C(C(=O)CCC)C1=O

InChI:

InChI=1/C13H12O4/c1-2-3-11(15)10-6-8-4-5-9(14)7-12(8)17-13(10)16/h4-7,14H,2-3H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.2804 kcal/mol

Physical Properties
Molecular Weight: 232.235 g/mol	logS: -3.47434	SlogP: 2.0638	Reactive groups: 1

Topological Properties
Globularity: 0.0156962	Sterimol/B1: 2.40243	Sterimol/B2: 2.4633	Sterimol/B3: 3.35999
Sterimol/B4: 4.49673	Sterimol/L: 15.4038

Surface and Volume Properties
Accessible surface: 445.306	Positive charged surface: 270.976	Negative charged surface: 174.33	Volume: 214.25
Hydrophobic surface: 287.419	Hydrophilic surface: 157.887

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.