MMsINC Database Search


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

MMsINC code: MMs02573704

Type: Neutral
Formula: C₂₅H₂₄O₃

SMILES:

O(C(=O)c1ccccc1C(=O)c1ccccc1)Cc1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C25H24O3/c1-25(2,3)20-15-13-18(14-16-20)17-28-24(27)22-12-8-7-11-21(22)23(26)19-9-5-4-6-10-19/h4-16H,17H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.859 kcal/mol

Physical Properties
Molecular Weight: 372.464 g/mol	logS: -7.6269	SlogP: 5.8385	Reactive groups: 0

Topological Properties
Globularity: 0.0730492	Sterimol/B1: 3.12847	Sterimol/B2: 4.85005	Sterimol/B3: 4.96888
Sterimol/B4: 6.85158	Sterimol/L: 17.0434

Surface and Volume Properties
Accessible surface: 671.701	Positive charged surface: 394.576	Negative charged surface: 277.125	Volume: 382.5
Hydrophobic surface: 570.885	Hydrophilic surface: 100.816

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.