MMsINC Database Search


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

MMsINC code: MMs02202876

Type: Neutral
Formula: C₁₄H₁₄O₅

SMILES:

O1c2c(cccc2)C(OC(C(OCC)=O)C)=CC1=O

InChI:

InChI=1/C14H14O5/c1-3-17-14(16)9(2)18-12-8-13(15)19-11-7-5-4-6-10(11)12/h4-9H,3H2,1-2H3/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.3847 kcal/mol

Physical Properties
Molecular Weight: 262.261 g/mol	logS: -3.92	SlogP: 1.9147	Reactive groups: 0

Topological Properties
Globularity: 0.048932	Sterimol/B1: 2.37306	Sterimol/B2: 4.36778	Sterimol/B3: 4.46728
Sterimol/B4: 5.74361	Sterimol/L: 15.6119

Surface and Volume Properties
Accessible surface: 493.165	Positive charged surface: 297.065	Negative charged surface: 196.1	Volume: 244.125
Hydrophobic surface: 347.736	Hydrophilic surface: 145.429

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.