MMsINC Database Search


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MMsINC code: MMs01461622

Type: Neutral
Formula: C₂₃H₂₄O₆

SMILES:

O1c2c(cc(C(C)C)c(c2)C)C(=CC1=O)COC(=O)COc1ccc(OC)cc1

InChI:

InChI=1/C23H24O6/c1-14(2)19-11-20-16(10-22(24)29-21(20)9-15(19)3)12-28-23(25)13-27-18-7-5-17(26-4)6-8-18/h5-11,14H,12-13H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.359 kcal/mol

Physical Properties
Molecular Weight: 396.439 g/mol	logS: -7.06214	SlogP: 4.05162	Reactive groups: 1

Topological Properties
Globularity: 0.0146042	Sterimol/B1: 3.59325	Sterimol/B2: 3.63379	Sterimol/B3: 5.6392
Sterimol/B4: 5.78967	Sterimol/L: 21.681

Surface and Volume Properties
Accessible surface: 698.705	Positive charged surface: 440.724	Negative charged surface: 257.981	Volume: 379.125
Hydrophobic surface: 530.029	Hydrophilic surface: 168.676

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.