MMsINC Database Search


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MMsINC code: MMs03379170

Type: Neutral
Formula: C₂₀H₂₈O₂

SMILES:

O=C1CCC2(C(CC(=O)C=3C2CCC(C=3)(C=C)C)C1(C)C)C

InChI:

InChI=1/C20H28O2/c1-6-19(4)9-7-14-13(12-19)15(21)11-16-18(2,3)17(22)8-10-20(14,16)5/h6,12,14,16H,1,7-11H2,2-5H3/t14-,16-,19-,20+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.807 kcal/mol

Physical Properties
Molecular Weight: 300.442 g/mol	logS: -4.94277	SlogP: 4.4995	Reactive groups: 1

Topological Properties
Globularity: 0.139491	Sterimol/B1: 2.11605	Sterimol/B2: 4.34999	Sterimol/B3: 5.02221
Sterimol/B4: 5.31924	Sterimol/L: 14.8328

Surface and Volume Properties
Accessible surface: 502.192	Positive charged surface: 314.326	Negative charged surface: 187.866	Volume: 316.875
Hydrophobic surface: 331.146	Hydrophilic surface: 171.046

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.