MMsINC Database Search


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MMsINC code: MMs02299469

Type: Neutral
Formula: C₂₀H₂₈O₂

SMILES:

O=C1C(=CC2=C(C1=O)C1(C(CC2)C(CCC1)(C)C)C)C(C)C

InChI:

InChI=1/C20H28O2/c1-12(2)14-11-13-7-8-15-19(3,4)9-6-10-20(15,5)16(13)18(22)17(14)21/h11-12,15H,6-10H2,1-5H3/t15-,20+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.366 kcal/mol

Physical Properties
Molecular Weight: 300.442 g/mol	logS: -7.24136	SlogP: 4.6436	Reactive groups: 1

Topological Properties
Globularity: 0.119209	Sterimol/B1: 2.78984	Sterimol/B2: 3.86567	Sterimol/B3: 4.76365
Sterimol/B4: 4.7917	Sterimol/L: 14.5621

Surface and Volume Properties
Accessible surface: 514.929	Positive charged surface: 342.881	Negative charged surface: 172.048	Volume: 314
Hydrophobic surface: 378.716	Hydrophilic surface: 136.213

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.