MMsINC Database Search


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MMsINC code: MMs01981394

Type: Neutral
Formula: C₂₄H₂₀O₆

SMILES:

o1cccc1C(Oc1cc2OC=C(Oc3ccc(cc3)C(C)(C)C)C(=O)c2cc1)=O

InChI:

InChI=1/C24H20O6/c1-24(2,3)15-6-8-16(9-7-15)29-21-14-28-20-13-17(10-11-18(20)22(21)25)30-23(26)19-5-4-12-27-19/h4-14H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.117 kcal/mol

Physical Properties
Molecular Weight: 404.418 g/mol	logS: -8.18574	SlogP: 5.2918	Reactive groups: 1

Topological Properties
Globularity: 0.0336194	Sterimol/B1: 2.33683	Sterimol/B2: 3.69976	Sterimol/B3: 4.88135
Sterimol/B4: 6.47819	Sterimol/L: 21.1665

Surface and Volume Properties
Accessible surface: 678.557	Positive charged surface: 366.552	Negative charged surface: 312.005	Volume: 377.25
Hydrophobic surface: 536.622	Hydrophilic surface: 141.935

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.