MMsINC Database Search


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MMsINC code: MMs02440086

Type: Neutral
Formula: C₂₀H₃₀O₂

SMILES:

OC1CC2CCC3C(CCC=4C3CCC=4C(=O)C)C2(CC1)C

InChI:

InChI=1/C20H30O2/c1-12(21)15-5-6-17-16(15)7-8-19-18(17)4-3-13-11-14(22)9-10-20(13,19)2/h13-14,17-19,22H,3-11H2,1-2H3/t13-,14-,17+,18+,19+,20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.295 kcal/mol

Physical Properties
Molecular Weight: 302.458 g/mol	logS: -5.42137	SlogP: 4.2693	Reactive groups: 1

Topological Properties
Globularity: 0.119366	Sterimol/B1: 2.98235	Sterimol/B2: 3.10367	Sterimol/B3: 4.82014
Sterimol/B4: 5.74546	Sterimol/L: 15.291

Surface and Volume Properties
Accessible surface: 514.785	Positive charged surface: 382.27	Negative charged surface: 132.515	Volume: 314
Hydrophobic surface: 416.471	Hydrophilic surface: 98.314

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.