MMsINC Database Search


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MMsINC code: MMs02334528

Type: Neutral
Formula: C₂₂H₂₈O₄

SMILES:

O(C)c1cc(ccc1OC)C1c2c(cc(OC)c(OC)c2)C(CC)C1C

InChI:

InChI=1/C22H28O4/c1-7-15-13(2)22(14-8-9-18(23-3)19(10-14)24-4)17-12-21(26-6)20(25-5)11-16(15)17/h8-13,15,22H,7H2,1-6H3/t13-,15-,22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.554 kcal/mol

Physical Properties
Molecular Weight: 356.462 g/mol	logS: -6.13554	SlogP: 4.9962	Reactive groups: 0

Topological Properties
Globularity: 0.347349	Sterimol/B1: 2.95875	Sterimol/B2: 3.07977	Sterimol/B3: 7.20727
Sterimol/B4: 8.53375	Sterimol/L: 15.9184

Surface and Volume Properties
Accessible surface: 613.109	Positive charged surface: 501.345	Negative charged surface: 111.764	Volume: 363.75
Hydrophobic surface: 542.152	Hydrophilic surface: 70.957

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.