MMsINC Database Search


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MMsINC code: MMs02348671

Type: Neutral
Formula: C₂₄H₃₀O₂

SMILES:

Oc1ccc(cc1CC=C)C(C(CC)c1cc(CC=C)c(O)cc1)CC

InChI:

InChI=1/C24H30O2/c1-5-9-19-15-17(11-13-23(19)25)21(7-3)22(8-4)18-12-14-24(26)20(16-18)10-6-2/h5-6,11-16,21-22,25-26H,1-2,7-10H2,3-4H3/t21-,22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.1383 kcal/mol

Physical Properties
Molecular Weight: 350.502 g/mol	logS: -7.52948	SlogP: 6.24214	Reactive groups: 0

Topological Properties
Globularity: 0.182371	Sterimol/B1: 2.37571	Sterimol/B2: 4.76201	Sterimol/B3: 4.90143
Sterimol/B4: 8.78935	Sterimol/L: 16.2755

Surface and Volume Properties
Accessible surface: 648.628	Positive charged surface: 446.412	Negative charged surface: 202.216	Volume: 387
Hydrophobic surface: 440.547	Hydrophilic surface: 208.081

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.