MMsINC Database Search


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MMsINC code: MMs00588588

Type: Neutral
Formula: C₁₃H₁₂O₅

SMILES:

O1c2c(ccc(O)c2)C(C)=C(CC(OC)=O)C1=O

InChI:

InChI=1/C13H12O5/c1-7-9-4-3-8(14)5-11(9)18-13(16)10(7)6-12(15)17-2/h3-5,14H,6H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.1803 kcal/mol

Physical Properties
Molecular Weight: 248.234 g/mol	logS: -3.03913	SlogP: 1.6478	Reactive groups: 1

Topological Properties
Globularity: 0.076197	Sterimol/B1: 2.14579	Sterimol/B2: 2.93982	Sterimol/B3: 3.84354
Sterimol/B4: 6.43104	Sterimol/L: 14.972

Surface and Volume Properties
Accessible surface: 449.758	Positive charged surface: 282.934	Negative charged surface: 166.825	Volume: 222.125
Hydrophobic surface: 312.149	Hydrophilic surface: 137.609

Pharmacophoric Properties
Hydrogen bond donors: 1	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.