MMsINC Database Search


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

MMsINC code: MMs00729390

Type: Neutral
Formula: C₁₃H₁₄O₄

SMILES:

O1c2c(ccc(O)c2O)C(=CC1=O)CCCC

InChI:

InChI=1/C13H14O4/c1-2-3-4-8-7-11(15)17-13-9(8)5-6-10(14)12(13)16/h5-7,14,16H,2-4H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.0756 kcal/mol

Physical Properties
Molecular Weight: 234.251 g/mol	logS: -3.92316	SlogP: 2.5904	Reactive groups: 0

Topological Properties
Globularity: 0.0698484	Sterimol/B1: 2.22192	Sterimol/B2: 3.53997	Sterimol/B3: 4.06839
Sterimol/B4: 6.7672	Sterimol/L: 13.2904

Surface and Volume Properties
Accessible surface: 446.592	Positive charged surface: 285.178	Negative charged surface: 161.414	Volume: 220.875
Hydrophobic surface: 263.821	Hydrophilic surface: 182.771

Pharmacophoric Properties
Hydrogen bond donors: 2	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.