MMsINC Database Search


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MMsINC code: MMs03023589

Type: Neutral
Formula: C₂₀H₃₀O

SMILES:

OCC1(C2CCc3c(ccc(c3)C(C)C)C2(CCC1)C)C

InChI:

InChI=1/C20H30O/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h6,8,12,14,18,21H,5,7,9-11,13H2,1-4H3/t18-,19-,20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.774 kcal/mol

Physical Properties
Molecular Weight: 286.459 g/mol	logS: -6.17298	SlogP: 4.81257	Reactive groups: 0

Topological Properties
Globularity: 0.117846	Sterimol/B1: 2.36292	Sterimol/B2: 3.69967	Sterimol/B3: 4.64606
Sterimol/B4: 5.52102	Sterimol/L: 14.8297

Surface and Volume Properties
Accessible surface: 520.455	Positive charged surface: 375.179	Negative charged surface: 145.275	Volume: 311.25
Hydrophobic surface: 406.927	Hydrophilic surface: 113.528

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.