MMsINC Database Search


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MMsINC code: MMs02453259

Type: Neutral
Formula: C₂₉H₃₆O₂

SMILES:

Oc1cc(C)c(cc1C(C)(C)C)C(c1cc(C(C)(C)C)c(O)cc1C)c1ccccc1

InChI:

InChI=1/C29H36O2/c1-18-14-25(30)23(28(3,4)5)16-21(18)27(20-12-10-9-11-13-20)22-17-24(29(6,7)8)26(31)15-19(22)2/h9-17,27,30-31H,1-8H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=213.589 kcal/mol

Physical Properties
Molecular Weight: 416.605 g/mol	logS: -8.77992	SlogP: 7.48984	Reactive groups: 0

Topological Properties
Globularity: 0.485059	Sterimol/B1: 2.52606	Sterimol/B2: 3.12916	Sterimol/B3: 8.90858
Sterimol/B4: 9.08277	Sterimol/L: 13.1967

Surface and Volume Properties
Accessible surface: 655.782	Positive charged surface: 408.414	Negative charged surface: 247.367	Volume: 443.875
Hydrophobic surface: 513.167	Hydrophilic surface: 142.615

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Ions/Tautomers related molecules: no related molecules available.