MMsINC Database Search


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MMsINC code: MMs00704878

Type: Neutral
Formula: C₁₇H₂₀O₈

SMILES:

O(C(OC)=O)c1cc(ccc1OC(OC)=O)\C=C\C(OCCCC)=O

InChI:

InChI=1/C17H20O8/c1-4-5-10-23-15(18)9-7-12-6-8-13(24-16(19)21-2)14(11-12)25-17(20)22-3/h6-9,11H,4-5,10H2,1-3H3/b9-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.2322 kcal/mol

Physical Properties
Molecular Weight: 352.339 g/mol	logS: -4.16259	SlogP: 3.3335	Reactive groups: 0

Topological Properties
Globularity: 0.0220742	Sterimol/B1: 2.82095	Sterimol/B2: 3.42029	Sterimol/B3: 5.09623
Sterimol/B4: 6.45174	Sterimol/L: 20.7589

Surface and Volume Properties
Accessible surface: 669.615	Positive charged surface: 455.315	Negative charged surface: 214.3	Volume: 327.75
Hydrophobic surface: 504.571	Hydrophilic surface: 165.044

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