MMsINC Database Search


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MMsINC code: MMs02663129

Type: Neutral
Formula: C₂₂H₂₈O₃

SMILES:

O(C(=O)COc1cc(ccc1C(C)C)C)c1cc(ccc1C(C)C)C

InChI:

InChI=1/C22H28O3/c1-14(2)18-9-7-16(5)11-20(18)24-13-22(23)25-21-12-17(6)8-10-19(21)15(3)4/h7-12,14-15H,13H2,1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.5343 kcal/mol

Physical Properties
Molecular Weight: 340.463 g/mol	logS: -6.90542	SlogP: 5.53464	Reactive groups: 0

Topological Properties
Globularity: 0.163242	Sterimol/B1: 2.19907	Sterimol/B2: 3.14291	Sterimol/B3: 6.61606
Sterimol/B4: 8.5604	Sterimol/L: 16.2199

Surface and Volume Properties
Accessible surface: 659.398	Positive charged surface: 431.307	Negative charged surface: 228.09	Volume: 364.375
Hydrophobic surface: 554.063	Hydrophilic surface: 105.335

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.