MMsINC Database Search


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MMsINC code: MMs00184297

Type: Neutral
Formula: C₂₄H₂₈O₃

SMILES:

O1C2=C(C(C3=C1CC(CC3=O)(C)C)c1ccc(cc1)C)C(=O)CC(C2)(C)C

InChI:

InChI=1/C24H28O3/c1-14-6-8-15(9-7-14)20-21-16(25)10-23(2,3)12-18(21)27-19-13-24(4,5)11-17(26)22(19)20/h6-9,20H,10-13H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.1903 kcal/mol

Physical Properties
Molecular Weight: 364.485 g/mol	logS: -6.3727	SlogP: 5.39522	Reactive groups: 1

Topological Properties
Globularity: 0.194078	Sterimol/B1: 2.18734	Sterimol/B2: 2.72926	Sterimol/B3: 5.28034
Sterimol/B4: 10.0756	Sterimol/L: 14.5099

Surface and Volume Properties
Accessible surface: 599.012	Positive charged surface: 396.261	Negative charged surface: 202.751	Volume: 368
Hydrophobic surface: 483.083	Hydrophilic surface: 115.929

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.