MMsINC Database Search


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MMsINC code: MMs00498987

Type: Neutral
Formula: C₁₈H₁₈O₆

SMILES:

O1c2c(c3c(cc2)cccc3)C(O)C1(C(OCC)=O)C(OCC)=O

InChI:

InChI=1/C18H18O6/c1-3-22-16(20)18(17(21)23-4-2)15(19)14-12-8-6-5-7-11(12)9-10-13(14)24-18/h5-10,15,19H,3-4H2,1-2H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.0349 kcal/mol

Physical Properties
Molecular Weight: 330.336 g/mol	logS: -4.70376	SlogP: 2.2261	Reactive groups: 0

Topological Properties
Globularity: 0.155616	Sterimol/B1: 2.71606	Sterimol/B2: 3.40265	Sterimol/B3: 5.05955
Sterimol/B4: 8.47805	Sterimol/L: 15.6943

Surface and Volume Properties
Accessible surface: 584.508	Positive charged surface: 361.566	Negative charged surface: 213.408	Volume: 303.75
Hydrophobic surface: 445.095	Hydrophilic surface: 139.413

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.