MMsINC Database Search


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MMsINC code: MMs03356628

Type: Neutral
Formula: C₂₅H₂₈O₄

SMILES:

Oc1cc(O)c(cc1C(=O)\C=C\c1cc(\C=C\C(C)C)c(O)cc1)\C=C/C(C)C

InChI:

InChI=1/C25H28O4/c1-16(2)5-9-19-13-18(7-11-22(19)26)8-12-23(27)21-14-20(10-6-17(3)4)24(28)15-25(21)29/h5-17,26,28-29H,1-4H3/b9-5+,10-6-,12-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.9 kcal/mol

Physical Properties
Molecular Weight: 392.495 g/mol	logS: -7.16582	SlogP: 6.0379	Reactive groups: 1

Topological Properties
Globularity: 0.0444973	Sterimol/B1: 2.67356	Sterimol/B2: 4.92474	Sterimol/B3: 5.32746
Sterimol/B4: 5.97859	Sterimol/L: 19.208

Surface and Volume Properties
Accessible surface: 703.414	Positive charged surface: 447.215	Negative charged surface: 256.199	Volume: 404.625
Hydrophobic surface: 461.718	Hydrophilic surface: 241.696

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

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Ions/Tautomers related molecules: no related molecules available.