NCID-ZINC04537178

MMsINC code: MMs02390549

• Type: Neutral
• Formula: C₂₀H₂₆O₂
• SMILES: Oc1cc2CCC3C4CCC(C(=O)C)C4(CCC3c2cc1)C
• InChI: InChI=1/C20H26O2/c1-12(21)18-7-8-19-17-5-3-13-11-14(22)4-6-15(13)16(17)9-10-20(18,19)2/h4,6,11,16-19,22H,3,5,7-10H2,1-2H3/t16-,17-,18-,19+,20-/m1/s1

Potential Energy
Epot(MMFF94)=101.726 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 298.426 g/mol
• logS: -5.76992
• SlogP: 4.45347
• Reactive groups: 0

Topological Properties

• Globularity: 0.0863752
• Sterimol/B1: 2.5282
• Sterimol/B2: 3.01538
• Sterimol/B3: 3.75428
• Sterimol/B4: 6.41912
• Sterimol/L: 15.2034

Surface and Volume Properties

• Accessible surface: 510.62
• Positive charged surface: 345.422
• Negative charged surface: 165.198
• Volume: 307.875
• Hydrophobic surface: 419.724
• Hydrophilic surface: 90.896

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1