NCID-ZINC04963194

MMsINC code: MMs02419848

• Type: Neutral
• Formula: C₂₁H₃₃NO₃
• SMILES: OC12CC(O)CCC1(C1C(C3CCC(=O)C3(CC1)C)CC2N1CC1)C
• InChI: InChI=1/C21H33NO3/c1-19-7-6-16-14(15(19)3-4-18(19)24)11-17(22-9-10-22)21(25)12-13(23)5-8-20(16,21)2/h13-17,23,25H,3-12H2,1-2H3/t13-,14+,15-,16+,17-,19-,20+,21-/m0/s1

Potential Energy
Epot(MMFF94)=176.938 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 347.499 g/mol
• logS: -2.232
• SlogP: 2.3681
• Reactive groups: 1

Topological Properties

• Globularity: 0.150759
• Sterimol/B1: 2.36243
• Sterimol/B2: 4.23943
• Sterimol/B3: 4.95609
• Sterimol/B4: 6.77366
• Sterimol/L: 14.1122

Surface and Volume Properties

• Accessible surface: 538.042
• Positive charged surface: 379.427
• Negative charged surface: 158.615
• Volume: 344
• Hydrophobic surface: 396.395
• Hydrophilic surface: 141.647

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• 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