MMsINC Database Search


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MMsINC code: MMs02673310

Type: Neutral
Formula: C₂₀H₂₈O₃

SMILES:

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

InChI:

InChI=1/C20H28O3/c1-11(2)16-17-12(21)7-19(3,4)9-14(17)23-15-10-20(5,6)8-13(22)18(15)16/h11,16H,7-10H2,1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.4474 kcal/mol

Physical Properties
Molecular Weight: 316.441 g/mol	logS: -5.62243	SlogP: 4.5752	Reactive groups: 1

Topological Properties
Globularity: 0.126603	Sterimol/B1: 2.41021	Sterimol/B2: 3.36402	Sterimol/B3: 3.70879
Sterimol/B4: 8.06647	Sterimol/L: 13.5204

Surface and Volume Properties
Accessible surface: 525.236	Positive charged surface: 359.902	Negative charged surface: 165.335	Volume: 318.75
Hydrophobic surface: 390.428	Hydrophilic surface: 134.808

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.