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MMsINC code: MMs03234300

Type: Neutral
Formula: C₂₂H₃₄O₂

SMILES:

O=C1C(C2CCC3C(CCC4(C3CCC4)C)C2(CC1C=O)C)(C)C

InChI:

InChI=1/C22H34O2/c1-20(2)18-8-7-15-16-6-5-10-21(16,3)11-9-17(15)22(18,4)12-14(13-23)19(20)24/h13-18H,5-12H2,1-4H3/t14-,15+,16-,17-,18-,21+,22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=154.63 kcal/mol

Physical Properties
Molecular Weight: 330.512 g/mol	logS: -7.45572	SlogP: 5.0494	Reactive groups: 1

Topological Properties
Globularity: 0.291176	Sterimol/B1: 2.54366	Sterimol/B2: 2.55543	Sterimol/B3: 6.44828
Sterimol/B4: 6.59483	Sterimol/L: 12.6976

Surface and Volume Properties
Accessible surface: 512.933	Positive charged surface: 351.545	Negative charged surface: 161.388	Volume: 340
Hydrophobic surface: 373.686	Hydrophilic surface: 139.247

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 7

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

MMs03234301
PUBCHEM-ZINC05294755