MMsINC Database Search


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MMsINC code: MMs02262218

Type: Neutral
Formula: C₂₀H₂₂O₆

SMILES:

Oc1ccc(cc1)C(C(CC(OC)=O)c1ccc(O)cc1)CC(OC)=O

InChI:

InChI=1/C20H22O6/c1-25-19(23)11-17(13-3-7-15(21)8-4-13)18(12-20(24)26-2)14-5-9-16(22)10-6-14/h3-10,17-18,21-22H,11-12H2,1-2H3/t17-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.8533 kcal/mol

Physical Properties
Molecular Weight: 358.39 g/mol	logS: -2.85468	SlogP: 3.0914	Reactive groups: 1

Topological Properties
Globularity: 0.346583	Sterimol/B1: 2.4686	Sterimol/B2: 2.60399	Sterimol/B3: 5.46958
Sterimol/B4: 9.88798	Sterimol/L: 11.7161

Surface and Volume Properties
Accessible surface: 594.506	Positive charged surface: 424.108	Negative charged surface: 170.398	Volume: 338
Hydrophobic surface: 442.29	Hydrophilic surface: 152.216

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.