MMsINC Database Search


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MMsINC code: MMs00088590

Type: Neutral
Formula: C₁₃H₁₂O₅

SMILES:

O1c2c(C=C(C(OCC)=O)C1=O)cc(OC)cc2

InChI:

InChI=1/C13H12O5/c1-3-17-12(14)10-7-8-6-9(16-2)4-5-11(8)18-13(10)15/h4-7H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.8034 kcal/mol

Physical Properties
Molecular Weight: 248.234 g/mol	logS: -3.56635	SlogP: 1.5607	Reactive groups: 0

Topological Properties
Globularity: 0.0112262	Sterimol/B1: 2.42306	Sterimol/B2: 2.53327	Sterimol/B3: 3.75171
Sterimol/B4: 4.18461	Sterimol/L: 16.7752

Surface and Volume Properties
Accessible surface: 471.81	Positive charged surface: 310.661	Negative charged surface: 161.149	Volume: 226.125
Hydrophobic surface: 343.186	Hydrophilic surface: 128.624

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