MMsINC Database Search


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MMsINC code: MMs02262217

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+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.0678 kcal/mol

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

Topological Properties
Globularity: 0.140595	Sterimol/B1: 2.31715	Sterimol/B2: 3.65013	Sterimol/B3: 3.8008
Sterimol/B4: 9.96565	Sterimol/L: 13.4154

Surface and Volume Properties
Accessible surface: 620.576	Positive charged surface: 444.442	Negative charged surface: 176.134	Volume: 338.875
Hydrophobic surface: 461.003	Hydrophilic surface: 159.573

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.