MMsINC Database Search


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MMsINC code: MMs03274038

Type: Neutral
Formula: C₂₀H₃₀O₂

SMILES:

OC1C(CC2C3C(C4C(=CC(=O)CC4)CC3)CCC12C)(C)C

InChI:

InChI=1/C20H30O2/c1-19(2)11-17-16-6-4-12-10-13(21)5-7-14(12)15(16)8-9-20(17,3)18(19)22/h10,14-18,22H,4-9,11H2,1-3H3/t14-,15-,16+,17+,18+,20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.769 kcal/mol

Physical Properties
Molecular Weight: 302.458 g/mol	logS: -4.35239	SlogP: 4.1252	Reactive groups: 1

Topological Properties
Globularity: 0.160947	Sterimol/B1: 2.48246	Sterimol/B2: 3.36306	Sterimol/B3: 4.3186
Sterimol/B4: 6.71095	Sterimol/L: 13.6024

Surface and Volume Properties
Accessible surface: 497.543	Positive charged surface: 356.338	Negative charged surface: 141.205	Volume: 312.75
Hydrophobic surface: 378.159	Hydrophilic surface: 119.384

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 6

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.