MMsINC Database Search


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

MMsINC code: MMs02332254

Type: Neutral
Formula: C₁₄H₁₄O₆

SMILES:

O1c2c(C=C(C(OCC)=O)C1=O)c(OC)cc(OC)c2

InChI:

InChI=1/C14H14O6/c1-4-19-13(15)10-7-9-11(18-3)5-8(17-2)6-12(9)20-14(10)16/h5-7H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1652 kcal/mol

Physical Properties
Molecular Weight: 278.26 g/mol	logS: -3.61673	SlogP: 1.5693	Reactive groups: 0

Topological Properties
Globularity: 0.0142727	Sterimol/B1: 2.43788	Sterimol/B2: 2.57313	Sterimol/B3: 3.76065
Sterimol/B4: 6.78558	Sterimol/L: 16.0642

Surface and Volume Properties
Accessible surface: 509.182	Positive charged surface: 368.622	Negative charged surface: 140.56	Volume: 250
Hydrophobic surface: 378.118	Hydrophilic surface: 131.064

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.