MMsINC Database Search


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MMsINC code: MMs00835560

Type: Neutral
Formula: C₁₃H₁₂O₆

SMILES:

o1c(ccc1C(OC)=O)Cc1oc(cc1)C(OC)=O

InChI:

InChI=1/C13H12O6/c1-16-12(14)10-5-3-8(18-10)7-9-4-6-11(19-9)13(15)17-2/h3-6H,7H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.1479 kcal/mol

Physical Properties
Molecular Weight: 264.233 g/mol	logS: -3.76025	SlogP: 2.03657	Reactive groups: 0

Topological Properties
Globularity: 0.100637	Sterimol/B1: 2.55334	Sterimol/B2: 3.52066	Sterimol/B3: 5.34263
Sterimol/B4: 5.43378	Sterimol/L: 16.3886

Surface and Volume Properties
Accessible surface: 514.033	Positive charged surface: 350.962	Negative charged surface: 163.071	Volume: 235.875
Hydrophobic surface: 394.74	Hydrophilic surface: 119.293

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.