MMsINC Database Search


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MMsINC code: MMs02332808

Type: Neutral
Formula: C₂₁H₂₄O₆

SMILES:

O(COc1ccc(cc1OC)C(=O)CC)c1ccc(cc1OC)C(=O)CC

InChI:

InChI=1/C21H24O6/c1-5-16(22)14-7-9-18(20(11-14)24-3)26-13-27-19-10-8-15(17(23)6-2)12-21(19)25-4/h7-12H,5-6,13H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.532 kcal/mol

Physical Properties
Molecular Weight: 372.417 g/mol	logS: -4.11432	SlogP: 4.3045	Reactive groups: 0

Topological Properties
Globularity: 0.0839435	Sterimol/B1: 2.54487	Sterimol/B2: 5.21663	Sterimol/B3: 6.04728
Sterimol/B4: 7.46608	Sterimol/L: 19.1421

Surface and Volume Properties
Accessible surface: 677.001	Positive charged surface: 490.938	Negative charged surface: 186.063	Volume: 363
Hydrophobic surface: 531.791	Hydrophilic surface: 145.21

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	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.