MMsINC Database Search


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MMsINC code: MMs00637634

Type: Neutral
Formula: C₂₃H₂₆O₃

SMILES:

O1C2=C(C(C3=C1CC(CC3=O)(C)C)c1ccccc1)C(=O)CC(C2)(C)C

InChI:

InChI=1/C23H26O3/c1-22(2)10-15(24)20-17(12-22)26-18-13-23(3,4)11-16(25)21(18)19(20)14-8-6-5-7-9-14/h5-9,19H,10-13H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.6527 kcal/mol

Physical Properties
Molecular Weight: 350.458 g/mol	logS: -5.89878	SlogP: 5.0868	Reactive groups: 1

Topological Properties
Globularity: 0.176019	Sterimol/B1: 2.32277	Sterimol/B2: 3.90228	Sterimol/B3: 4.44535
Sterimol/B4: 8.75235	Sterimol/L: 14.508

Surface and Volume Properties
Accessible surface: 569.773	Positive charged surface: 371.647	Negative charged surface: 198.126	Volume: 352.5
Hydrophobic surface: 450.93	Hydrophilic surface: 118.843

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.