MMsINC Database Search


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MMsINC code: MMs00584558

Type: Neutral
Formula: C₂₂H₂₆O₃

SMILES:

O(Cc1c(C)c(C=O)c(cc1C)C)Cc1c(C)c(C=O)c(cc1C)C

InChI:

InChI=1/C22H26O3/c1-13-7-15(3)21(17(5)19(13)9-23)11-25-12-22-16(4)8-14(2)20(10-24)18(22)6/h7-10H,11-12H2,1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.11 kcal/mol

Physical Properties
Molecular Weight: 338.447 g/mol	logS: -6.12472	SlogP: 5.41172	Reactive groups: 1

Topological Properties
Globularity: 0.12973	Sterimol/B1: 2.32589	Sterimol/B2: 2.99849	Sterimol/B3: 4.84872
Sterimol/B4: 7.74037	Sterimol/L: 16.3163

Surface and Volume Properties
Accessible surface: 596.571	Positive charged surface: 378.659	Negative charged surface: 217.913	Volume: 353.75
Hydrophobic surface: 484.533	Hydrophilic surface: 112.038

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.