MMsINC Database Search


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MMsINC code: MMs00924819

Type: Neutral
Formula: C₂₀H₂₂O₇

SMILES:

O(CCOCCOc1ccc(cc1)C(OC)=O)c1ccc(cc1)C(OC)=O

InChI:

InChI=1/C20H22O7/c1-23-19(21)15-3-7-17(8-4-15)26-13-11-25-12-14-27-18-9-5-16(6-10-18)20(22)24-2/h3-10H,11-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.908 kcal/mol

Physical Properties
Molecular Weight: 374.389 g/mol	logS: -4.18608	SlogP: 2.7342	Reactive groups: 0

Topological Properties
Globularity: 0.0489992	Sterimol/B1: 2.47928	Sterimol/B2: 3.44034	Sterimol/B3: 4.83438
Sterimol/B4: 8.51561	Sterimol/L: 21.8254

Surface and Volume Properties
Accessible surface: 718.739	Positive charged surface: 519.423	Negative charged surface: 199.315	Volume: 358.25
Hydrophobic surface: 622.498	Hydrophilic surface: 96.241

Pharmacophoric Properties
Hydrogen bond donors: 0	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.