MMsINC Database Search


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MMsINC code: MMs02231685

Type: Neutral
Formula: C₁₉H₂₄O₆

SMILES:

O1C(=O)C2(CC1(O)C(OCC)=O)CCC(OCc1ccccc1)CC2

InChI:

InChI=1/C19H24O6/c1-2-23-17(21)19(22)13-18(16(20)25-19)10-8-15(9-11-18)24-12-14-6-4-3-5-7-14/h3-7,15,22H,2,8-13H2,1H3/t15-,18-,19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.8596 kcal/mol

Physical Properties
Molecular Weight: 348.395 g/mol	logS: -3.43562	SlogP: 2.5972	Reactive groups: 0

Topological Properties
Globularity: 0.097815	Sterimol/B1: 2.45952	Sterimol/B2: 3.44602	Sterimol/B3: 4.49894
Sterimol/B4: 8.54414	Sterimol/L: 16.0927

Surface and Volume Properties
Accessible surface: 604.724	Positive charged surface: 380.37	Negative charged surface: 224.354	Volume: 330.375
Hydrophobic surface: 444.833	Hydrophilic surface: 159.891

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.