NCID-ZINC04214174

MMsINC code: MMs02383123

• Type: Neutral
• Formula: C₂₇H₃₉NO₆
• SMILES: OC1(CCC2C3C(C4(C(=CC(=O)C=C4)CC3)C)C(O)CC12C)C(=O)COC(=O)CN(CC)CC
• InChI: InChI=1/C27H39NO6/c1-5-28(6-2)15-23(32)34-16-22(31)27(33)12-10-20-19-8-7-17-13-18(29)9-11-25(17,3)24(19)21(30)14-26(20,27)4/h9,11,13,19-21,24,30,33H,5-8,10,12,14-16H2,1-4H3/t19-,20-,21-,24+,25-,26-,27-/m0/s1

Potential Energy
Epot(MMFF94)=200.289 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 473.61 g/mol
• logS: -4.51992
• SlogP: 2.4503
• Reactive groups: 1

Topological Properties

• Globularity: 0.0663661
• Sterimol/B1: 2.17587
• Sterimol/B2: 3.19667
• Sterimol/B3: 5.92913
• Sterimol/B4: 7.95061
• Sterimol/L: 20.4196

Surface and Volume Properties

• Accessible surface: 739.74
• Positive charged surface: 512.152
• Negative charged surface: 227.588
• Volume: 459.875
• Hydrophobic surface: 511.412
• Hydrophilic surface: 228.328

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

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