MMsINC Database Search


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MMsINC code: MMs03932695

Type: Neutral
Formula: C₁₃H₁₄O₆

SMILES:

O1c2c(C(=O)C(OC)=C1C)c(O)cc(OC)c2OC

InChI:

InChI=1/C13H14O6/c1-6-11(17-3)10(15)9-7(14)5-8(16-2)12(18-4)13(9)19-6/h5,14H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.7862 kcal/mol

Physical Properties
Molecular Weight: 266.249 g/mol	logS: -2.61317	SlogP: 1.8624	Reactive groups: 1

Topological Properties
Globularity: 0.0352486	Sterimol/B1: 2.62881	Sterimol/B2: 2.69523	Sterimol/B3: 3.56126
Sterimol/B4: 6.9669	Sterimol/L: 14.3108

Surface and Volume Properties
Accessible surface: 472.292	Positive charged surface: 367.971	Negative charged surface: 104.321	Volume: 239
Hydrophobic surface: 376	Hydrophilic surface: 96.292

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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

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Ions/Tautomers related molecules: no related molecules available.