MMsINC Database Search


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MMsINC code: MMs02413861

Type: Neutral
Formula: C₂₀H₃₀O₂

SMILES:

O=C1CC2C(C3C(C4CCC(C(=O)C)C4(CC3)C)CC2)CC1

InChI:

InChI=1/C20H30O2/c1-12(21)18-7-8-19-17-5-3-13-11-14(22)4-6-15(13)16(17)9-10-20(18,19)2/h13,15-19H,3-11H2,1-2H3/t13-,15-,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)=92.1885 kcal/mol

Physical Properties
Molecular Weight: 302.458 g/mol	logS: -5.58292	SlogP: 4.4133	Reactive groups: 0

Topological Properties
Globularity: 0.0930977	Sterimol/B1: 2.4392	Sterimol/B2: 3.19334	Sterimol/B3: 3.53721
Sterimol/B4: 6.43378	Sterimol/L: 15.3233

Surface and Volume Properties
Accessible surface: 514.243	Positive charged surface: 366.267	Negative charged surface: 147.976	Volume: 313.875
Hydrophobic surface: 430.349	Hydrophilic surface: 83.894

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 7

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.