MMsINC Database Search


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MMsINC code: MMs00461945

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+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.913 kcal/mol

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

Topological Properties
Globularity: 0.259277	Sterimol/B1: 2.03531	Sterimol/B2: 3.88483	Sterimol/B3: 5.23477
Sterimol/B4: 6.20997	Sterimol/L: 12.7565

Surface and Volume Properties
Accessible surface: 510.366	Positive charged surface: 317.833	Negative charged surface: 192.533	Volume: 325.875
Hydrophobic surface: 390.339	Hydrophilic surface: 120.027

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.