MMsINC Database Search


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MMsINC code: MMs02388054

Type: Neutral
Formula: C₂₀H₃₀O₂

SMILES:

O(C)C1CC2=CCC3C4CC(=O)CC4(CCC3C2(CC1)C)C

InChI:

InChI=1/C20H30O2/c1-19-8-7-17-16(18(19)11-14(21)12-19)5-4-13-10-15(22-3)6-9-20(13,17)2/h4,15-18H,5-12H2,1-3H3/t15-,16+,17-,18-,19+,20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.79 kcal/mol

Physical Properties
Molecular Weight: 302.458 g/mol	logS: -4.483	SlogP: 4.5333	Reactive groups: 0

Topological Properties
Globularity: 0.0995878	Sterimol/B1: 2.13247	Sterimol/B2: 3.38522	Sterimol/B3: 4.80393
Sterimol/B4: 5.06081	Sterimol/L: 16.2397

Surface and Volume Properties
Accessible surface: 519.887	Positive charged surface: 385.727	Negative charged surface: 134.159	Volume: 315.375
Hydrophobic surface: 421.215	Hydrophilic surface: 98.672

Pharmacophoric Properties
Hydrogen bond donors: 0	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.