MMsINC Database Search


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MMsINC code: MMs00264245

Type: Neutral
Formula: C₁₇H₂₀O₇

SMILES:

o1c2c(cc(OC(C(OC)=O)C)cc2)c(C(OCCOC)=O)c1C

InChI:

InChI=1/C17H20O7/c1-10-15(17(19)22-8-7-20-3)13-9-12(5-6-14(13)24-10)23-11(2)16(18)21-4/h5-6,9,11H,7-8H2,1-4H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.6288 kcal/mol

Physical Properties
Molecular Weight: 336.34 g/mol	logS: -4.45373	SlogP: 2.48472	Reactive groups: 0

Topological Properties
Globularity: 0.0570534	Sterimol/B1: 2.57118	Sterimol/B2: 3.25164	Sterimol/B3: 4.3965
Sterimol/B4: 8.30031	Sterimol/L: 17.5407

Surface and Volume Properties
Accessible surface: 634.937	Positive charged surface: 446.137	Negative charged surface: 183.393	Volume: 313.625
Hydrophobic surface: 522.686	Hydrophilic surface: 112.251

Pharmacophoric Properties
Hydrogen bond donors: 0	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.