NCID-ZINC04896680

MMsINC code: MMs02413733

• Type: Neutral
• Formula: C₃₂H₃₈N₂O₅
• SMILES: OC1(C(=O)COC(=O)C)C2(CC(O)C3C(C2CC1C)C=C(C1=Cc2n(ncc2CC13C)-c1ccccc1)C)C
• InChI: InChI=1/C32H38N2O5/c1-18-11-23-25-12-19(2)32(38,28(37)17-39-20(3)35)31(25,5)15-27(36)29(23)30(4)14-21-16-33-34(26(21)13-24(18)30)22-9-7-6-8-10-22/h6-11,13,16,19,23,25,27,29,36,38H,12,14-15,17H2,1-5H3/t19-,23+,25+,27-,29+,30+,31+,32-/m1/s1

Potential Energy
Epot(MMFF94)=221.489 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 530.665 g/mol
• logS: -5.25511
• SlogP: 4.30057
• Reactive groups: 1

Topological Properties

• Globularity: 0.137498
• Sterimol/B1: 3.72909
• Sterimol/B2: 5.16766
• Sterimol/B3: 6.91415
• Sterimol/B4: 7.46676
• Sterimol/L: 19.4484

Surface and Volume Properties

• Accessible surface: 792.963
• Positive charged surface: 512.681
• Negative charged surface: 280.283
• Volume: 511.5
• Hydrophobic surface: 619.852
• Hydrophilic surface: 173.111

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

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