IBS-ZINC02096103

MMsINC code: MMs01783598

• Type: Neutral
• Formula: C₂₇H₃₆N₂O₅
• SMILES: O1C2C(C(CN3CCN(CC3)Cc3cc4OCOc4cc3)C1=O)C(O)C1(C(C2)=CCCC1C)C
• InChI: InChI=1/C27H36N2O5/c1-17-4-3-5-19-13-23-24(25(30)27(17,19)2)20(26(31)34-23)15-29-10-8-28(9-11-29)14-18-6-7-21-22(12-18)33-16-32-21/h5-7,12,17,20,23-25,30H,3-4,8-11,13-16H2,1-2H3/t17-,20-,23+,24+,25-,27+/m0/s1

Potential Energy
Epot(MMFF94)=167.686 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 468.594 g/mol
• logS: -3.52628
• SlogP: 3.0843
• Reactive groups: 0

Topological Properties

• Globularity: 0.0798649
• Sterimol/B1: 2.38544
• Sterimol/B2: 4.46348
• Sterimol/B3: 4.71329
• Sterimol/B4: 8.31499
• Sterimol/L: 20.7545

Surface and Volume Properties

• Accessible surface: 717.424
• Positive charged surface: 533.595
• Negative charged surface: 183.829
• Volume: 450.125
• Hydrophobic surface: 526.381
• Hydrophilic surface: 191.043

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 6
• 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: 0
• Oprea's lead like rule: 0