NCID-ZINC04901219

MMsINC code: MMs02415435

• Type: Neutral
• Formula: C₂₂H₂₉NO₄
• SMILES: O(C(=O)CCC(=O)N)C1CCC2C3C(CCC12C)c1c(cc(O)cc1)CC3
• InChI: InChI=1/C22H29NO4/c1-22-11-10-16-15-5-3-14(24)12-13(15)2-4-17(16)18(22)6-7-19(22)27-21(26)9-8-20(23)25/h3,5,12,16-19,24H,2,4,6-11H2,1H3,(H2,23,25)/t16-,17+,18+,19-,22-/m1/s1

Potential Energy
Epot(MMFF94)=160.016 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 371.477 g/mol
• logS: -4.8715
• SlogP: 3.42557
• Reactive groups: 1

Topological Properties

• Globularity: 0.133475
• Sterimol/B1: 2.24842
• Sterimol/B2: 3.13614
• Sterimol/B3: 4.93955
• Sterimol/B4: 8.13823
• Sterimol/L: 18.1442

Surface and Volume Properties

• Accessible surface: 617.265
• Positive charged surface: 430.341
• Negative charged surface: 186.924
• Volume: 358
• Hydrophobic surface: 417.053
• Hydrophilic surface: 200.212

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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