MMsINC Database Search


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MMsINC code: MMs00461944

Type: Neutral
Formula: C₂₀H₂₉ClO₂

SMILES:

ClC1=C2CCC3C4CCC(O)(C)C4(CCC3C2(CCC1=O)C)C

InChI:

InChI=1/C20H29ClO2/c1-18-9-8-16(22)17(21)15(18)5-4-12-13(18)6-10-19(2)14(12)7-11-20(19,3)23/h12-14,23H,4-11H2,1-3H3/t12-,13-,14+,18+,19-,20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=188.087 kcal/mol

Physical Properties
Molecular Weight: 336.903 g/mol	logS: -4.99521	SlogP: 4.9447	Reactive groups: 1

Topological Properties
Globularity: 0.181502	Sterimol/B1: 2.16591	Sterimol/B2: 3.10059	Sterimol/B3: 5.41695
Sterimol/B4: 5.79289	Sterimol/L: 13.8915

Surface and Volume Properties
Accessible surface: 514.713	Positive charged surface: 324.207	Negative charged surface: 190.506	Volume: 323.25
Hydrophobic surface: 402.879	Hydrophilic surface: 111.834

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.