MMsINC Database Search


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MMsINC code: MMs02232417

Type: Neutral
Formula: C₂₂H₃₀O

SMILES:

Oc1c(cc(cc1C(C)(C)C)C(C)(C)C)C(C)c1ccccc1

InChI:

InChI=1/C22H30O/c1-15(16-11-9-8-10-12-16)18-13-17(21(2,3)4)14-19(20(18)23)22(5,6)7/h8-15,23H,1-7H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.507 kcal/mol

Physical Properties
Molecular Weight: 310.481 g/mol	logS: -7.06679	SlogP: 6.139	Reactive groups: 0

Topological Properties
Globularity: 0.229447	Sterimol/B1: 2.23989	Sterimol/B2: 4.36158	Sterimol/B3: 6.47714
Sterimol/B4: 6.52385	Sterimol/L: 13.5669

Surface and Volume Properties
Accessible surface: 577.339	Positive charged surface: 373.871	Negative charged surface: 203.468	Volume: 345.5
Hydrophobic surface: 441.279	Hydrophilic surface: 136.06

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

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.