NCID-ZINC06020255

MMsINC code: MMs02518385

• Type: Neutral
• Formula: C₂₈H₃₇NO₄
• SMILES: O(C)c1cc(ccc1OC)\C=C/1\CC2C3C(CCC2(C)\C\1=N\O)C1(C(CC(O)CC1)=CC3)C
• InChI: InChI=1/C28H37NO4/c1-27-11-9-20(30)16-19(27)6-7-21-22(27)10-12-28(2)23(21)15-18(26(28)29-31)13-17-5-8-24(32-3)25(14-17)33-4/h5-6,8,13-14,20-23,30-31H,7,9-12,15-16H2,1-4H3/b18-13+,29-26+/t20-,21+,22+,23+,27-,28-/m0/s1

Potential Energy
Epot(MMFF94)=236.388 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 451.607 g/mol
• logS: -5.50844
• SlogP: 5.851
• Reactive groups: 0

Topological Properties

• Globularity: 0.182176
• Sterimol/B1: 2.42382
• Sterimol/B2: 5.41463
• Sterimol/B3: 6.79137
• Sterimol/B4: 8.32247
• Sterimol/L: 17.239

Surface and Volume Properties

• Accessible surface: 712.392
• Positive charged surface: 538.235
• Negative charged surface: 174.157
• Volume: 445
• Hydrophobic surface: 542.208
• Hydrophilic surface: 170.184

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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