MMsINC Database Search


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MMsINC code: MMs03080265

Type: Neutral
Formula: C₂₅H₂₆O₆

SMILES:

O1c2c(C(=O)C(O)=C1c1ccc(O)cc1)c(O)c(CC=C(C)C)c(O)c2CC=C(C)C

InChI:

InChI=1/C25H26O6/c1-13(2)5-11-17-20(27)18(12-6-14(3)4)25-19(21(17)28)22(29)23(30)24(31-25)15-7-9-16(26)10-8-15/h5-10,26-28,30H,11-12H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.128 kcal/mol

Physical Properties
Molecular Weight: 422.477 g/mol	logS: -6.77464	SlogP: 5.32264	Reactive groups: 1

Topological Properties
Globularity: 0.0855194	Sterimol/B1: 3.0303	Sterimol/B2: 3.4603	Sterimol/B3: 4.757
Sterimol/B4: 9.43076	Sterimol/L: 18.4036

Surface and Volume Properties
Accessible surface: 705.502	Positive charged surface: 469.195	Negative charged surface: 236.306	Volume: 406.375
Hydrophobic surface: 517.303	Hydrophilic surface: 188.199

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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.