MMsINC Database Search


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

MMsINC code: MMs02630445

Type: Neutral
Formula: C₁₄H₁₀O₅

SMILES:

O1c2c(ccc3occ(OC(=O)C)c23)C(=CC1=O)C

InChI:

InChI=1/C14H10O5/c1-7-5-12(16)19-14-9(7)3-4-10-13(14)11(6-17-10)18-8(2)15/h3-6H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.2961 kcal/mol

Physical Properties
Molecular Weight: 258.229 g/mol	logS: -4.90025	SlogP: 2.6804	Reactive groups: 0

Topological Properties
Globularity: 0.0104839	Sterimol/B1: 2.3625	Sterimol/B2: 2.45715	Sterimol/B3: 4.97454
Sterimol/B4: 5.45192	Sterimol/L: 13.637

Surface and Volume Properties
Accessible surface: 453.401	Positive charged surface: 239.016	Negative charged surface: 208.287	Volume: 224.75
Hydrophobic surface: 341.544	Hydrophilic surface: 111.857

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.