MMsINC Database Search


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MMsINC code: MMs01595952

Type: Neutral
Formula: C₁₅H₁₄O₆

SMILES:

O1CCC(OC(=O)c2oc3c(cccc3)c2COC)C1=O

InChI:

InChI=1/C15H14O6/c1-18-8-10-9-4-2-3-5-11(9)20-13(10)15(17)21-12-6-7-19-14(12)16/h2-5,12H,6-8H2,1H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.2445 kcal/mol

Physical Properties
Molecular Weight: 290.271 g/mol	logS: -4.23984	SlogP: 2.3179	Reactive groups: 0

Topological Properties
Globularity: 0.0500126	Sterimol/B1: 1.969	Sterimol/B2: 2.68012	Sterimol/B3: 4.70914
Sterimol/B4: 9.37478	Sterimol/L: 15.0807

Surface and Volume Properties
Accessible surface: 523.12	Positive charged surface: 352.46	Negative charged surface: 165.722	Volume: 259.75
Hydrophobic surface: 409.851	Hydrophilic surface: 113.269

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.