MMsINC Database Search


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MMsINC code: MMs03481509

Type: Neutral
Formula: C₁₃H₈O₅

SMILES:

O1c2c(C=C(C(OC)=O)C1=O)cc1c(occ1)c2

InChI:

InChI=1/C13H8O5/c1-16-12(14)9-5-8-4-7-2-3-17-10(7)6-11(8)18-13(9)15/h2-6H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.7535 kcal/mol

Physical Properties
Molecular Weight: 244.202 g/mol	logS: -4.63409	SlogP: 1.9082	Reactive groups: 0

Topological Properties
Globularity: 0.0073005	Sterimol/B1: 2.41425	Sterimol/B2: 2.42986	Sterimol/B3: 3.52322
Sterimol/B4: 4.3727	Sterimol/L: 15.4876

Surface and Volume Properties
Accessible surface: 433.101	Positive charged surface: 244.061	Negative charged surface: 183.311	Volume: 210.875
Hydrophobic surface: 323.182	Hydrophilic surface: 109.919

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.