MMsINC Database Search


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MMsINC code: MMs02232422

Type: Neutral
Formula: C₂₁H₂₈O

SMILES:

Oc1c(cc(cc1C(C)(C)C)C(C)(C)C)Cc1ccccc1

InChI:

InChI=1/C21H28O/c1-20(2,3)17-13-16(12-15-10-8-7-9-11-15)19(22)18(14-17)21(4,5)6/h7-11,13-14,22H,12H2,1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.725 kcal/mol

Physical Properties
Molecular Weight: 296.454 g/mol	logS: -6.55157	SlogP: 5.57797	Reactive groups: 0

Topological Properties
Globularity: 0.191787	Sterimol/B1: 2.34921	Sterimol/B2: 3.52173	Sterimol/B3: 3.97812
Sterimol/B4: 9.56056	Sterimol/L: 12.9676

Surface and Volume Properties
Accessible surface: 564.193	Positive charged surface: 368.9	Negative charged surface: 195.293	Volume: 330
Hydrophobic surface: 445.885	Hydrophilic surface: 118.308

Pharmacophoric Properties
Hydrogen bond donors: 1	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.