NCID-ZINC04946319

MMsINC code: MMs02417990

• Type: Neutral
• Formula: C₂₀H₂₆O₃
• SMILES: O(C(=O)C)C1CC2(C(C1)C1C(CC2)c2c(cc(O)cc2)CC1)C
• InChI: InChI=1/C20H26O3/c1-12(21)23-15-10-19-18-5-3-13-9-14(22)4-6-16(13)17(18)7-8-20(19,2)11-15/h4,6,9,15,17-19,22H,3,5,7-8,10-11H2,1-2H3/t15-,17-,18+,19-,20+/m0/s1

Potential Energy
Epot(MMFF94)=104.676 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 314.425 g/mol
• logS: -5.46336
• SlogP: 4.17997
• Reactive groups: 0

Topological Properties

• Globularity: 0.162711
• Sterimol/B1: 3.39727
• Sterimol/B2: 3.49942
• Sterimol/B3: 4.83379
• Sterimol/B4: 5.77484
• Sterimol/L: 15.5393

Surface and Volume Properties

• Accessible surface: 536.975
• Positive charged surface: 369.065
• Negative charged surface: 167.91
• Volume: 315.375
• Hydrophobic surface: 431.814
• Hydrophilic surface: 105.161

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