MMsINC Database Search


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MMsINC code: MMs02177297

Type: Neutral
Formula: C₂₀H₃₀O

SMILES:

O=C1CC2CCC3C(CCC4=C3CCC4(C)C)C2(CC1)C

InChI:

InChI=1/C20H30O/c1-19(2)10-9-16-15-5-4-13-12-14(21)8-11-20(13,3)18(15)7-6-17(16)19/h13,15,18H,4-12H2,1-3H3/t13-,15+,18+,20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.3158 kcal/mol

Physical Properties
Molecular Weight: 286.459 g/mol	logS: -6.12633	SlogP: 5.2985	Reactive groups: 0

Topological Properties
Globularity: 0.129013	Sterimol/B1: 2.66814	Sterimol/B2: 2.92941	Sterimol/B3: 4.627
Sterimol/B4: 5.89384	Sterimol/L: 13.9213

Surface and Volume Properties
Accessible surface: 503.515	Positive charged surface: 364.601	Negative charged surface: 138.914	Volume: 305.25
Hydrophobic surface: 409.582	Hydrophilic surface: 93.933

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.