MMsINC Database Search


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MMsINC code: MMs02347165

Type: Neutral
Formula: C₂₂H₃₀O₄

SMILES:

O(C)c1cc(ccc1OC)CC(C(Cc1cc(OC)c(OC)cc1)C)C

InChI:

InChI=1/C22H30O4/c1-15(11-17-7-9-19(23-3)21(13-17)25-5)16(2)12-18-8-10-20(24-4)22(14-18)26-6/h7-10,13-16H,11-12H2,1-6H3/t15-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.477 kcal/mol

Physical Properties
Molecular Weight: 358.478 g/mol	logS: -6.13858	SlogP: 4.77834	Reactive groups: 0

Topological Properties
Globularity: 0.110125	Sterimol/B1: 2.37431	Sterimol/B2: 4.48265	Sterimol/B3: 5.76214
Sterimol/B4: 6.7475	Sterimol/L: 20.4942

Surface and Volume Properties
Accessible surface: 669.545	Positive charged surface: 531.287	Negative charged surface: 138.257	Volume: 375.25
Hydrophobic surface: 600.113	Hydrophilic surface: 69.432

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.