MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02512755

Type: Neutral
Formula: C₂₅H₃₀O₃

SMILES:

O1CCc2cc(ccc12)\C=C\C(=O)c1cc(C(C)(C)C)c(O)c(c1)C(C)(C)C

InChI:

InChI=1/C25H30O3/c1-24(2,3)19-14-18(15-20(23(19)27)25(4,5)6)21(26)9-7-16-8-10-22-17(13-16)11-12-28-22/h7-10,13-15,27H,11-12H2,1-6H3/b9-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.466 kcal/mol

Physical Properties
Molecular Weight: 378.512 g/mol	logS: -7.24807	SlogP: 5.81817	Reactive groups: 1

Topological Properties
Globularity: 0.0355179	Sterimol/B1: 2.04878	Sterimol/B2: 3.61932	Sterimol/B3: 3.67113
Sterimol/B4: 9.02005	Sterimol/L: 18.8789

Surface and Volume Properties
Accessible surface: 675.293	Positive charged surface: 428.306	Negative charged surface: 246.987	Volume: 394.625
Hydrophobic surface: 515.803	Hydrophilic surface: 159.49

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.