NCID-ZINC01861520

MMsINC code: MMs02373850

• Type: Neutral
• Formula: C₂₉H₃₅NO₅
• SMILES: O1[N+]([O-])=CC(C(OC(=O)C)C1OC1CCCC1(c1ccccc1)c1ccccc1)C1CCCCC1
• InChI: InChI=1/C29H35NO5/c1-21(31)33-27-25(22-12-5-2-6-13-22)20-30(32)35-28(27)34-26-18-11-19-29(26,23-14-7-3-8-15-23)24-16-9-4-10-17-24/h3-4,7-10,14-17,20,22,25-28H,2,5-6,11-13,18-19H2,1H3/t25-,26-,27-,28+/m0/s1

Potential Energy
Epot(MMFF94)=165.796 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 477.601 g/mol
• logS: -7.42996
• SlogP: 5.5224
• Reactive groups: 0

Topological Properties

• Globularity: 0.198712
• Sterimol/B1: 2.0979
• Sterimol/B2: 3.29783
• Sterimol/B3: 7.77036
• Sterimol/B4: 9.72134
• Sterimol/L: 16.9413

Surface and Volume Properties

• Accessible surface: 696.955
• Positive charged surface: 430.835
• Negative charged surface: 266.12
• Volume: 467.375
• Hydrophobic surface: 614.777
• Hydrophilic surface: 82.178

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 3
• 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: 1
• Oprea's lead like rule: 0