MMsINC Database Search


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MMsINC code: MMs01538555

Type: Neutral
Formula: C₁₃H₁₀O₅

SMILES:

O1CCC(OC(=O)c2oc3c(c2)cccc3)C1=O

InChI:

InChI=1/C13H10O5/c14-12-10(5-6-16-12)18-13(15)11-7-8-3-1-2-4-9(8)17-11/h1-4,7,10H,5-6H2/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.6266 kcal/mol

Physical Properties
Molecular Weight: 246.218 g/mol	logS: -4.12364	SlogP: 1.9051	Reactive groups: 0

Topological Properties
Globularity: 0.0330195	Sterimol/B1: 3.27565	Sterimol/B2: 3.55011	Sterimol/B3: 4.09614
Sterimol/B4: 4.13932	Sterimol/L: 15.1432

Surface and Volume Properties
Accessible surface: 459.627	Positive charged surface: 261.186	Negative charged surface: 192.598	Volume: 217.125
Hydrophobic surface: 346.611	Hydrophilic surface: 113.016

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.