MMsINC Database Search


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

MMsINC code: MMs02193020

Type: Neutral
Formula: C₂₅H₃₀O₃

SMILES:

O1C2=C(C(C3=C1CC(CC3=O)(C)C)c1ccc(cc1)CC)C(=O)CC(C2)(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.0996 kcal/mol

Physical Properties
Molecular Weight: 378.512 g/mol	logS: -6.88792	SlogP: 5.64917	Reactive groups: 1

Topological Properties
Globularity: 0.195093	Sterimol/B1: 2.43741	Sterimol/B2: 2.87201	Sterimol/B3: 5.15143
Sterimol/B4: 11.1756	Sterimol/L: 13.7821

Surface and Volume Properties
Accessible surface: 628.711	Positive charged surface: 423.871	Negative charged surface: 204.84	Volume: 387.125
Hydrophobic surface: 487.804	Hydrophilic surface: 140.907

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.