MMsINC Database Search


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MMsINC code: MMs03851437

Type: Neutral
Formula: C₂₂H₂₄O₄

SMILES:

O(C)c1cc(O)ccc1C1C2(C(CC=C1C=C)C(=O)C(C)=C(C)C2=O)C

InChI:

InChI=1/C22H24O4/c1-6-14-7-10-17-20(24)12(2)13(3)21(25)22(17,4)19(14)16-9-8-15(23)11-18(16)26-5/h6-9,11,17,19,23H,1,10H2,2-5H3/t17-,19+,22+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=167.124 kcal/mol

Physical Properties
Molecular Weight: 352.43 g/mol	logS: -3.71819	SlogP: 4.1112	Reactive groups: 1

Topological Properties
Globularity: 0.33013	Sterimol/B1: 3.5868	Sterimol/B2: 4.57075	Sterimol/B3: 5.40716
Sterimol/B4: 6.17011	Sterimol/L: 13.1863

Surface and Volume Properties
Accessible surface: 547.233	Positive charged surface: 359.356	Negative charged surface: 187.877	Volume: 342
Hydrophobic surface: 416.422	Hydrophilic surface: 130.811

Pharmacophoric Properties
Hydrogen bond donors: 1	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.