MMsINC Database Search


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MMsINC code: MMs02415767

Type: Neutral
Formula: C₂₀H₂₈O

SMILES:

O=C1CCC2C3C(C4CC\C(=C\C)\C4(CC3)C)CCC2=C1

InChI:

InChI=1/C20H28O/c1-3-14-5-9-19-18-7-4-13-12-15(21)6-8-16(13)17(18)10-11-20(14,19)2/h3,12,16-19H,4-11H2,1-2H3/b14-3-/t16-,17+,18+,19-,20+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.0798 kcal/mol

Physical Properties
Molecular Weight: 284.443 g/mol	logS: -6.54206	SlogP: 5.0745	Reactive groups: 1

Topological Properties
Globularity: 0.0970067	Sterimol/B1: 2.01791	Sterimol/B2: 2.70041	Sterimol/B3: 3.94213
Sterimol/B4: 6.72688	Sterimol/L: 14.5512

Surface and Volume Properties
Accessible surface: 502.751	Positive charged surface: 351.623	Negative charged surface: 151.128	Volume: 303.625
Hydrophobic surface: 422.609	Hydrophilic surface: 80.142

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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.