MMsINC Database Search


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MMsINC code: MMs02312107

Type: Neutral
Formula: C₁₄H₁₈O₆

SMILES:

O1C(OCC1COC(=O)C)c1cc(OC)c(OC)cc1

InChI:

InChI=1/C14H18O6/c1-9(15)18-7-11-8-19-14(20-11)10-4-5-12(16-2)13(6-10)17-3/h4-6,11,14H,7-8H2,1-3H3/t11-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.8637 kcal/mol

Physical Properties
Molecular Weight: 282.292 g/mol	logS: -2.18958	SlogP: 1.7764	Reactive groups: 0

Topological Properties
Globularity: 0.0452587	Sterimol/B1: 2.44786	Sterimol/B2: 3.07613	Sterimol/B3: 4.26584
Sterimol/B4: 6.39539	Sterimol/L: 15.6369

Surface and Volume Properties
Accessible surface: 536.715	Positive charged surface: 408.212	Negative charged surface: 128.503	Volume: 263.875
Hydrophobic surface: 455.549	Hydrophilic surface: 81.166

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.