MMsINC Database Search


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MMsINC code: MMs01493989

Type: Neutral
Formula: C₁₇H₁₈O₆

SMILES:

O(CCOC(=O)c1ccc(O)cc1O)c1ccc(OCC)cc1

InChI:

InChI=1/C17H18O6/c1-2-21-13-4-6-14(7-5-13)22-9-10-23-17(20)15-8-3-12(18)11-16(15)19/h3-8,11,18-19H,2,9-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.6306 kcal/mol

Physical Properties
Molecular Weight: 318.325 g/mol	logS: -3.26502	SlogP: 2.7323	Reactive groups: 0

Topological Properties
Globularity: 0.0346928	Sterimol/B1: 2.54498	Sterimol/B2: 3.69747	Sterimol/B3: 4.40352
Sterimol/B4: 5.5682	Sterimol/L: 19.2208

Surface and Volume Properties
Accessible surface: 605.987	Positive charged surface: 399.644	Negative charged surface: 206.343	Volume: 297.625
Hydrophobic surface: 445.563	Hydrophilic surface: 160.424

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.