MMsINC Database Search


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MMsINC code: MMs02290796

Type: Neutral
Formula: C₁₂H₁₂O₅

SMILES:

O1c2c(c(OC)c(O)c(OC)c2)C(=CC1=O)C

InChI:

InChI=1/C12H12O5/c1-6-4-9(13)17-7-5-8(15-2)11(14)12(16-3)10(6)7/h4-5,14H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.372 kcal/mol

Physical Properties
Molecular Weight: 236.223 g/mol	logS: -2.84021	SlogP: 1.7317	Reactive groups: 0

Topological Properties
Globularity: 0.0529268	Sterimol/B1: 2.39466	Sterimol/B2: 3.29294	Sterimol/B3: 4.57574
Sterimol/B4: 6.13337	Sterimol/L: 12.3077

Surface and Volume Properties
Accessible surface: 418.128	Positive charged surface: 294.651	Negative charged surface: 123.477	Volume: 209.375
Hydrophobic surface: 296.979	Hydrophilic surface: 121.149

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules: no related molecules available.