MMsINC Database Search


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MMsINC code: MMs02571240

Type: Neutral
Formula: C₂₃H₂₄O₆

SMILES:

O1C=C(Oc2cc(cc(c2)C)C)C(=O)c2c1cc(OCC(OC(CC)C)=O)cc2

InChI:

InChI=1/C23H24O6/c1-5-16(4)28-22(24)13-26-17-6-7-19-20(11-17)27-12-21(23(19)25)29-18-9-14(2)8-15(3)10-18/h6-12,16H,5,13H2,1-4H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.506 kcal/mol

Physical Properties
Molecular Weight: 396.439 g/mol	logS: -6.56311	SlogP: 4.51944	Reactive groups: 1

Topological Properties
Globularity: 0.0397008	Sterimol/B1: 2.66187	Sterimol/B2: 3.5123	Sterimol/B3: 5.31484
Sterimol/B4: 6.66722	Sterimol/L: 21.2922

Surface and Volume Properties
Accessible surface: 713.694	Positive charged surface: 437.884	Negative charged surface: 275.81	Volume: 381.625
Hydrophobic surface: 594.573	Hydrophilic surface: 119.121

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.