MMsINC Database Search


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

MMsINC code: MMs00110839

Type: Neutral
Formula: C₁₄H₁₄O₅

SMILES:

o1c2c(c(C)c1C(OCC)=O)c(OC(=O)C)ccc2

InChI:

InChI=1/C14H14O5/c1-4-17-14(16)13-8(2)12-10(18-9(3)15)6-5-7-11(12)19-13/h5-7H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.1281 kcal/mol

Physical Properties
Molecular Weight: 262.261 g/mol	logS: -4.20606	SlogP: 2.84322	Reactive groups: 0

Topological Properties
Globularity: 0.0298515	Sterimol/B1: 2.89511	Sterimol/B2: 3.08925	Sterimol/B3: 4.77333
Sterimol/B4: 5.49396	Sterimol/L: 15.0136

Surface and Volume Properties
Accessible surface: 490.759	Positive charged surface: 305.104	Negative charged surface: 182.142	Volume: 243.75
Hydrophobic surface: 385.315	Hydrophilic surface: 105.444

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.