NCID-ZINC04972224

MMsINC code: MMs02420919

• Type: Neutral
• Formula: C₂₈H₃₇NO₆
• SMILES: O(C)C12C(C3C(C4=C3c3c(cc(OC)c(OC)c3OC)CCC4NC(=O)C)C1=O)C(C)(C)C2(C)C
• InChI: InChI=1/C28H37NO6/c1-13(30)29-15-11-10-14-12-16(32-6)22(33-7)23(34-8)17(14)19-18(15)21-20(19)24-26(2,3)27(4,5)28(24,35-9)25(21)31/h12,15,20-21,24H,10-11H2,1-9H3,(H,29,30)/t15-,20-,21+,24-,28-/m1/s1

Potential Energy
Epot(MMFF94)=190.528 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 483.605 g/mol
• logS: -4.94747
• SlogP: 3.81297
• Reactive groups: 0

Topological Properties

• Globularity: 0.235237
• Sterimol/B1: 2.07395
• Sterimol/B2: 3.99926
• Sterimol/B3: 5.45403
• Sterimol/B4: 11.5076
• Sterimol/L: 16.1694

Surface and Volume Properties

• Accessible surface: 711.483
• Positive charged surface: 533.922
• Negative charged surface: 154.514
• Volume: 469.25
• Hydrophobic surface: 591.96
• Hydrophilic surface: 119.523

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 6
• 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: 0