MMsINC Database Search


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MMsINC code: MMs02862704

Type: Neutral
Formula: C₁₇H₂₀O₆

SMILES:

O(C)c1ccccc1C(OCO)C(O)c1cc(OC)c(O)cc1

InChI:

InChI=1/C17H20O6/c1-21-14-6-4-3-5-12(14)17(23-10-18)16(20)11-7-8-13(19)15(9-11)22-2/h3-9,16-20H,10H2,1-2H3/t16-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.008 kcal/mol

Physical Properties
Molecular Weight: 320.341 g/mol	logS: -2.30821	SlogP: 2.3415	Reactive groups: 0

Topological Properties
Globularity: 0.161682	Sterimol/B1: 2.74617	Sterimol/B2: 4.67107	Sterimol/B3: 5.19587
Sterimol/B4: 6.09303	Sterimol/L: 14.2274

Surface and Volume Properties
Accessible surface: 530.397	Positive charged surface: 403.2	Negative charged surface: 127.196	Volume: 300
Hydrophobic surface: 396.432	Hydrophilic surface: 133.965

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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.