MMsINC Database Search


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MMsINC code: MMs00929892

Type: Neutral
Formula: C₂₅H₂₈O

SMILES:

O=C(C1C(C(C)C(=CC1C=C(C)C)C)c1ccccc1)c1ccccc1

InChI:

InChI=1/C25H28O/c1-17(2)15-22-16-18(3)19(4)23(20-11-7-5-8-12-20)24(22)25(26)21-13-9-6-10-14-21/h5-16,19,22-24H,1-4H3/t19-,22+,23+,24+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=176.244 kcal/mol

Physical Properties
Molecular Weight: 344.498 g/mol	logS: -6.38626	SlogP: 6.4477	Reactive groups: 0

Topological Properties
Globularity: 0.26967	Sterimol/B1: 3.80934	Sterimol/B2: 4.09522	Sterimol/B3: 5.14483
Sterimol/B4: 7.39196	Sterimol/L: 13.8676

Surface and Volume Properties
Accessible surface: 580.509	Positive charged surface: 375.97	Negative charged surface: 204.539	Volume: 367.25
Hydrophobic surface: 550.912	Hydrophilic surface: 29.597

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.