PUBCHEM-ZINC04655362

MMsINC code: MMs03147683

• Type: Neutral
• Formula: C₂₁H₂₈O₂
• SMILES: O=C1C=C2CCC3C4CCC(C(=O)C)C4(CCC3C2(C=C1)C)C
• InChI: InChI=1/C21H28O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h8,10,12,16-19H,4-7,9,11H2,1-3H3/t16-,17-,18-,19-,20-,21-/m1/s1

Potential Energy
Epot(MMFF94)=105.126 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 312.453 g/mol
• logS: -6.43773
• SlogP: 4.4995
• Reactive groups: 1

Topological Properties

• Globularity: 0.165568
• Sterimol/B1: 2.50719
• Sterimol/B2: 2.99052
• Sterimol/B3: 5.10212
• Sterimol/B4: 6.43295
• Sterimol/L: 14.6113

Surface and Volume Properties

• Accessible surface: 512.581
• Positive charged surface: 321.338
• Negative charged surface: 191.243
• Volume: 320.625
• Hydrophobic surface: 400.134
• Hydrophilic surface: 112.447

Pharmacophoric Properties

• Hydrogen bond donors: 0
• 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