MMsINC Database Search


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

MMsINC code: MMs00465848

Type: Neutral
Formula: C₁₄H₁₂O₄

SMILES:

O1C(COC1=O)COc1c2c(ccc1)cccc2

InChI:

InChI=1/C14H12O4/c15-14-17-9-11(18-14)8-16-13-7-3-5-10-4-1-2-6-12(10)13/h1-7,11H,8-9H2/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.3711 kcal/mol

Physical Properties
Molecular Weight: 244.246 g/mol	logS: -3.94697	SlogP: 2.754	Reactive groups: 0

Topological Properties
Globularity: 0.0460381	Sterimol/B1: 2.97429	Sterimol/B2: 3.30203	Sterimol/B3: 3.98202
Sterimol/B4: 6.56823	Sterimol/L: 13.5841

Surface and Volume Properties
Accessible surface: 461.475	Positive charged surface: 259.767	Negative charged surface: 190.637	Volume: 225.875
Hydrophobic surface: 363.373	Hydrophilic surface: 98.102

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