MMsINC Database Search


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MMsINC code: MMs02183446

Type: Neutral
Formula: C₂₅H₃₂O

SMILES:

O(C)c1cc2CC3(CCC(CC3)c3ccc(cc3)C(C)(C)C)Cc2cc1

InChI:

InChI=1/C25H32O/c1-24(2,3)22-8-5-18(6-9-22)19-11-13-25(14-12-19)16-20-7-10-23(26-4)15-21(20)17-25/h5-10,15,19H,11-14,16-17H2,1-4H3/t19-,25+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.012 kcal/mol

Physical Properties
Molecular Weight: 348.53 g/mol	logS: -8.79208	SlogP: 6.43544	Reactive groups: 0

Topological Properties
Globularity: 0.045569	Sterimol/B1: 2.17457	Sterimol/B2: 4.22607	Sterimol/B3: 5.05541
Sterimol/B4: 5.71246	Sterimol/L: 19.2924

Surface and Volume Properties
Accessible surface: 642.516	Positive charged surface: 459.525	Negative charged surface: 182.991	Volume: 379.5
Hydrophobic surface: 578.724	Hydrophilic surface: 63.792

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.