MMsINC Database Search


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MMsINC code: MMs02563992

Type: Neutral
Formula: C₂₂H₂₉O₃+

SMILES:

[o+]1c(cc(cc1\C=C\c1cc(OC)c(O)cc1)C(C)(C)C)C(C)(C)C

InChI:

InChI=1/C22H28O3/c1-21(2,3)16-13-17(25-20(14-16)22(4,5)6)10-8-15-9-11-18(23)19(12-15)24-7/h8-14H,1-7H3/p+1/b10-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.871 kcal/mol

Physical Properties
Molecular Weight: 341.471 g/mol	logS: -6.28469	SlogP: 6.0403	Reactive groups: 0

Topological Properties
Globularity: 0.0478226	Sterimol/B1: 2.10271	Sterimol/B2: 3.605	Sterimol/B3: 3.66241
Sterimol/B4: 9.04978	Sterimol/L: 16.229

Surface and Volume Properties
Accessible surface: 647.087	Positive charged surface: 438.934	Negative charged surface: 208.152	Volume: 362.5
Hydrophobic surface: 482.402	Hydrophilic surface: 164.685

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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.