MMsINC Database Search


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MMsINC code: MMs02398903

Type: Neutral
Formula: C₂₀H₃₀O₂

SMILES:

OC1CCCC2C3C(CCC12C)C1(C(=CC(=O)CC1)CC3)C

InChI:

InChI=1/C20H30O2/c1-19-10-8-14(21)12-13(19)6-7-15-16-4-3-5-18(22)20(16,2)11-9-17(15)19/h12,15-18,22H,3-11H2,1-2H3/t15-,16+,17-,18+,19-,20+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.325 kcal/mol

Physical Properties
Molecular Weight: 302.458 g/mol	logS: -4.97929	SlogP: 4.2693	Reactive groups: 1

Topological Properties
Globularity: 0.158805	Sterimol/B1: 2.4279	Sterimol/B2: 3.64611	Sterimol/B3: 5.36233
Sterimol/B4: 5.47726	Sterimol/L: 13.8513

Surface and Volume Properties
Accessible surface: 499.261	Positive charged surface: 357.916	Negative charged surface: 141.345	Volume: 313.125
Hydrophobic surface: 382.458	Hydrophilic surface: 116.803

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.