MMsINC Database Search


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MMsINC code: MMs01534067

Type: Neutral
Formula: C₁₃H₁₀O₅

SMILES:

O1c2c(C=C(C(=O)CC(OC)=O)C1=O)cccc2

InChI:

InChI=1/C13H10O5/c1-17-12(15)7-10(14)9-6-8-4-2-3-5-11(8)18-13(9)16/h2-6H,7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.4754 kcal/mol

Physical Properties
Molecular Weight: 246.218 g/mol	logS: -3.40203	SlogP: 1.1212	Reactive groups: 1

Topological Properties
Globularity: 0.00928919	Sterimol/B1: 2.41891	Sterimol/B2: 2.47167	Sterimol/B3: 3.87796
Sterimol/B4: 4.00017	Sterimol/L: 15.9948

Surface and Volume Properties
Accessible surface: 454.929	Positive charged surface: 278.347	Negative charged surface: 176.582	Volume: 217.625
Hydrophobic surface: 330.596	Hydrophilic surface: 124.333

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.