NCID-ZINC01559342

MMsINC code: MMs02222138

• Type: Neutral
• Formula: C₂₁H₂₆O₃
• SMILES: O1CC1COc1cc2CCC3C4CCC(=O)C4(CCC3c2cc1)C
• InChI: InChI=1/C21H26O3/c1-21-9-8-17-16-5-3-14(23-11-15-12-24-15)10-13(16)2-4-18(17)19(21)6-7-20(21)22/h3,5,10,15,17-19H,2,4,6-9,11-12H2,1H3/t15-,17-,18+,19+,21-/m1/s1

Potential Energy
Epot(MMFF94)=156.07 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 326.436 g/mol
• logS: -4.81639
• SlogP: 3.88937
• Reactive groups: 1

Topological Properties

• Globularity: 0.0489393
• Sterimol/B1: 2.76304
• Sterimol/B2: 3.31625
• Sterimol/B3: 4.36282
• Sterimol/B4: 5.60106
• Sterimol/L: 17.7384

Surface and Volume Properties

• Accessible surface: 558.73
• Positive charged surface: 358.679
• Negative charged surface: 200.051
• Volume: 321.875
• Hydrophobic surface: 475.864
• Hydrophilic surface: 82.866

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 3
• 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