MMsINC Database Search


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MMsINC code: MMs02188887

Type: Neutral
Formula: C₂₀H₂₈O₂

SMILES:

Oc1ccc2c(CCC3C(CCCC23C)(C=O)C)c1C(C)C

InChI:

InChI=1/C20H28O2/c1-13(2)18-14-6-9-17-19(3,12-21)10-5-11-20(17,4)15(14)7-8-16(18)22/h7-8,12-13,17,22H,5-6,9-11H2,1-4H3/t17-,19-,20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.342 kcal/mol

Physical Properties
Molecular Weight: 300.442 g/mol	logS: -5.41282	SlogP: 4.72477	Reactive groups: 1

Topological Properties
Globularity: 0.139062	Sterimol/B1: 2.66319	Sterimol/B2: 3.49701	Sterimol/B3: 4.98026
Sterimol/B4: 5.8802	Sterimol/L: 13.1084

Surface and Volume Properties
Accessible surface: 504.999	Positive charged surface: 342.819	Negative charged surface: 162.18	Volume: 311.375
Hydrophobic surface: 368.769	Hydrophilic surface: 136.23

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.