FDA-ZINC04198848

MMsINC code: MMs01727515

• Type: Neutral
• Formula: C₂₀H₂₇NO₃
• SMILES: O1C23C1C(=O)C(CC2(C1C(C2CCC(O)C2(CC1)C)CC3)C)C#N
• InChI: InChI=1/C20H27NO3/c1-18-7-6-14-12(13(18)3-4-15(18)22)5-8-20-17(24-20)16(23)11(10-21)9-19(14,20)2/h11-15,17,22H,3-9H2,1-2H3/t11-,12-,13+,14-,15+,17+,18-,19-,20+/m1/s1

Potential Energy
Epot(MMFF94)=114.538 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 329.44 g/mol
• logS: -3.56452
• SlogP: 2.84008
• Reactive groups: 1

Topological Properties

• Globularity: 0.192071
• Sterimol/B1: 2.28844
• Sterimol/B2: 2.57387
• Sterimol/B3: 5.95147
• Sterimol/B4: 6.19953
• Sterimol/L: 13.5108

Surface and Volume Properties

• Accessible surface: 501.375
• Positive charged surface: 332.855
• Negative charged surface: 168.52
• Volume: 319.25
• Hydrophobic surface: 319.377
• Hydrophilic surface: 181.998

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 9

Drug- and Lead-like Properties

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