AURORAFEINCHEMIE-ZINC04028051

MMsINC code: MMs00462560

• Type: Neutral
• Formula: C₂₀H₃₃NO₂
• SMILES: OC1CC2CCC3C4CCC(NC=O)C4(CCC3C2(CC1)C)C
• InChI: InChI=1/C20H33NO2/c1-19-9-7-14(23)11-13(19)3-4-15-16-5-6-18(21-12-22)20(16,2)10-8-17(15)19/h12-18,23H,3-11H2,1-2H3,(H,21,22)/t13-,14+,15+,16+,17-,18-,19-,20-/m0/s1

Potential Energy
Epot(MMFF94)=107.607 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 319.489 g/mol
• logS: -4.92381
• SlogP: 3.5046
• Reactive groups: 0

Topological Properties

• Globularity: 0.152633
• Sterimol/B1: 2.72146
• Sterimol/B2: 3.48641
• Sterimol/B3: 4.88666
• Sterimol/B4: 5.22138
• Sterimol/L: 14.3072

Surface and Volume Properties

• Accessible surface: 509.121
• Positive charged surface: 387.249
• Negative charged surface: 121.872
• Volume: 330
• Hydrophobic surface: 375.317
• Hydrophilic surface: 133.804

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

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