MMsINC Database Search


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MMsINC code: MMs00605617

Type: Neutral
Formula: C₁₃H₁₂O₅

SMILES:

o1c2c(c(C(OCC)=O)c1C)c(C=O)c(O)cc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.9291 kcal/mol

Physical Properties
Molecular Weight: 248.234 g/mol	logS: -3.4967	SlogP: 2.43602	Reactive groups: 1

Topological Properties
Globularity: 0.0704138	Sterimol/B1: 2.09074	Sterimol/B2: 3.76286	Sterimol/B3: 4.60604
Sterimol/B4: 7.00821	Sterimol/L: 13.0408

Surface and Volume Properties
Accessible surface: 455.378	Positive charged surface: 269.402	Negative charged surface: 180.223	Volume: 223.75
Hydrophobic surface: 298.64	Hydrophilic surface: 156.738

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.