MMsINC Database Search


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MMsINC code: MMs02338756

Type: Neutral
Formula: C₂₀H₂₈O₂

SMILES:

Oc1cc2c(cc1C(C)C)C(=O)CC1C(CCCC12C)(C)C

InChI:

InChI=1/C20H28O2/c1-12(2)13-9-14-15(10-16(13)21)20(5)8-6-7-19(3,4)18(20)11-17(14)22/h9-10,12,18,21H,6-8,11H2,1-5H3/t18-,20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.32 kcal/mol

Physical Properties
Molecular Weight: 300.442 g/mol	logS: -6.60426	SlogP: 5.186	Reactive groups: 0

Topological Properties
Globularity: 0.113703	Sterimol/B1: 2.47925	Sterimol/B2: 4.07825	Sterimol/B3: 4.88351
Sterimol/B4: 5.11841	Sterimol/L: 14.3025

Surface and Volume Properties
Accessible surface: 525.98	Positive charged surface: 357.854	Negative charged surface: 168.126	Volume: 314.125
Hydrophobic surface: 357.764	Hydrophilic surface: 168.216

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.