MMsINC Database Search


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MMsINC code: MMs00291607

Type: Neutral
Formula: C₂₀H₂₈O₂

SMILES:

O1c2c(C3OC(CCC3C1(CCC=C(C)C)C)C)cccc2

InChI:

InChI=1/C20H28O2/c1-14(2)8-7-13-20(4)17-12-11-15(3)21-19(17)16-9-5-6-10-18(16)22-20/h5-6,8-10,15,17,19H,7,11-13H2,1-4H3/t15-,17-,19-,20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.1484 kcal/mol

Physical Properties
Molecular Weight: 300.442 g/mol	logS: -4.85105	SlogP: 5.5358	Reactive groups: 0

Topological Properties
Globularity: 0.126833	Sterimol/B1: 2.46623	Sterimol/B2: 2.74695	Sterimol/B3: 5.23823
Sterimol/B4: 8.13491	Sterimol/L: 15.3227

Surface and Volume Properties
Accessible surface: 567.844	Positive charged surface: 390.839	Negative charged surface: 177.005	Volume: 322.625
Hydrophobic surface: 508.664	Hydrophilic surface: 59.18

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.