MMsINC Database Search


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MMsINC code: MMs03463707

Type: Neutral
Formula: C₂₀H₂₈O

SMILES:

Oc1ccc2c(C=CC3C(CCCC23C)(C)C)c1C(C)C

InChI:

InChI=1/C20H28O/c1-13(2)18-14-7-10-17-19(3,4)11-6-12-20(17,5)15(14)8-9-16(18)21/h7-10,13,17,21H,6,11-12H2,1-5H3/t17-,20+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.663 kcal/mol

Physical Properties
Molecular Weight: 284.443 g/mol	logS: -6.89041	SlogP: 5.6264	Reactive groups: 0

Topological Properties
Globularity: 0.139527	Sterimol/B1: 2.63123	Sterimol/B2: 3.11652	Sterimol/B3: 5.02416
Sterimol/B4: 6.15304	Sterimol/L: 13.0592

Surface and Volume Properties
Accessible surface: 503.049	Positive charged surface: 348.215	Negative charged surface: 154.834	Volume: 308.75
Hydrophobic surface: 381.863	Hydrophilic surface: 121.186

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.