MMsINC Database Search


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MMsINC code: MMs03221573

Type: Neutral
Formula: C₂₃H₂₈O₂

SMILES:

Oc1c(cc(cc1C(C)(C)C)\C=C\C(=O)c1ccccc1)C(C)(C)C

InChI:

InChI=1/C23H28O2/c1-22(2,3)18-14-16(15-19(21(18)25)23(4,5)6)12-13-20(24)17-10-8-7-9-11-17/h7-15,25H,1-6H3/b13-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.262 kcal/mol

Physical Properties
Molecular Weight: 336.475 g/mol	logS: -7.01382	SlogP: 5.8833	Reactive groups: 1

Topological Properties
Globularity: 0.0495679	Sterimol/B1: 2.01222	Sterimol/B2: 3.61332	Sterimol/B3: 3.64437
Sterimol/B4: 8.91502	Sterimol/L: 16.7601

Surface and Volume Properties
Accessible surface: 623.412	Positive charged surface: 364.75	Negative charged surface: 258.662	Volume: 359.75
Hydrophobic surface: 477.155	Hydrophilic surface: 146.257

Pharmacophoric Properties
Hydrogen bond donors: 1	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.