MMsINC Database Search


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MMsINC code: MMs01875161

Type: Neutral
Formula: C₂₁H₃₀O₂

SMILES:

O1c2c(C3OCC(CC3C1(CCC=C(C)C)C)(C)C)cccc2

InChI:

InChI=1/C21H30O2/c1-15(2)9-8-12-21(5)17-13-20(3,4)14-22-19(17)16-10-6-7-11-18(16)23-21/h6-7,9-11,17,19H,8,12-14H2,1-5H3/t17-,19-,21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.0783 kcal/mol

Physical Properties
Molecular Weight: 314.469 g/mol	logS: -4.92738	SlogP: 5.7834	Reactive groups: 0

Topological Properties
Globularity: 0.128263	Sterimol/B1: 3.19541	Sterimol/B2: 4.40615	Sterimol/B3: 5.03386
Sterimol/B4: 6.18934	Sterimol/L: 14.4557

Surface and Volume Properties
Accessible surface: 574.011	Positive charged surface: 392.61	Negative charged surface: 181.401	Volume: 339.625
Hydrophobic surface: 502.355	Hydrophilic surface: 71.656

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.