MMsINC Database Search


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MMsINC code: MMs03268195

Type: Neutral
Formula: C₂₄H₂₂O₆

SMILES:

O1c2c(ccc(OCCC)c2)C(=O)C(c2cc3cc(oc3cc2)C(OCC)=O)=C1C

InChI:

InChI=1/C24H22O6/c1-4-10-28-17-7-8-18-20(13-17)29-14(3)22(23(18)25)15-6-9-19-16(11-15)12-21(30-19)24(26)27-5-2/h6-9,11-13H,4-5,10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.6248 kcal/mol

Physical Properties
Molecular Weight: 406.434 g/mol	logS: -7.45199	SlogP: 5.4046	Reactive groups: 1

Topological Properties
Globularity: 0.0186654	Sterimol/B1: 2.36739	Sterimol/B2: 3.29804	Sterimol/B3: 3.40239
Sterimol/B4: 6.71971	Sterimol/L: 25.1563

Surface and Volume Properties
Accessible surface: 723.849	Positive charged surface: 457.266	Negative charged surface: 260.748	Volume: 385.125
Hydrophobic surface: 583.347	Hydrophilic surface: 140.502

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.