PUBCHEM-ZINC05764470

MMsINC code: MMs03377986

• Type: Neutral
• Formula: C₂₁H₂₇NO₂
• SMILES: O(C)c1cc2CCC3C4CCC(O)(CC#N)C4(CCC3c2cc1)C
• InChI: InChI=1/C21H27NO2/c1-20-9-7-17-16-6-4-15(24-2)13-14(16)3-5-18(17)19(20)8-10-21(20,23)11-12-22/h4,6,13,17-19,23H,3,5,7-11H2,1-2H3/t17-,18-,19+,20+,21-/m1/s1

Potential Energy
Epot(MMFF94)=123.929 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 325.452 g/mol
• logS: -4.89001
• SlogP: 4.19605
• Reactive groups: 0

Topological Properties

• Globularity: 0.0776674
• Sterimol/B1: 2.02779
• Sterimol/B2: 3.70065
• Sterimol/B3: 5.13169
• Sterimol/B4: 5.20359
• Sterimol/L: 18.0558

Surface and Volume Properties

• Accessible surface: 545.703
• Positive charged surface: 388.664
• Negative charged surface: 157.039
• Volume: 329
• Hydrophobic surface: 425.084
• Hydrophilic surface: 120.619

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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