PUBCHEM-ZINC05820782

MMsINC code: MMs03399766

• Type: Neutral
• Formula: C₂₁H₃₅NO₅
• SMILES: OC1C\C(=N/OC)\C(C\C=C/CCCC(O)=O)C1\C=C\C(O)CCCCC
• InChI: InChI=1/C21H35NO5/c1-3-4-7-10-16(23)13-14-18-17(19(22-27-2)15-20(18)24)11-8-5-6-9-12-21(25)26/h5,8,13-14,16-18,20,23-24H,3-4,6-7,9-12,15H2,1-2H3,(H,25,26)/b8-5-,14-13+,22-19-/t16-,17+,18+,20+/m0/s1

Potential Energy
Epot(MMFF94)=62.0751 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 381.513 g/mol
• logS: -3.15808
• SlogP: 3.6844
• Reactive groups: 0

Topological Properties

• Globularity: 0.0855961
• Sterimol/B1: 4.43503
• Sterimol/B2: 4.54751
• Sterimol/B3: 7.14098
• Sterimol/B4: 7.2932
• Sterimol/L: 18.8758

Surface and Volume Properties

• Accessible surface: 754.95
• Positive charged surface: 582.08
• Negative charged surface: 172.87
• Volume: 398.25
• Hydrophobic surface: 512.84
• Hydrophilic surface: 242.11

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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