ANALYTICONDISCOVERY-ZINC04236691

MMsINC code: MMs00032562

• Type: Neutral
• Formula: C₂₇H₄₂N₂O₆
• SMILES: O(C(=O)NCCC)C1CCC2(C(CCC(O)C2CC(=O)NCc2ccccc2OC)C1(CO)C)C
• InChI: InChI=1/C27H42N2O6/c1-5-14-28-25(33)35-23-12-13-26(2)19(20(31)10-11-22(26)27(23,3)17-30)15-24(32)29-16-18-8-6-7-9-21(18)34-4/h6-9,19-20,22-23,30-31H,5,10-17H2,1-4H3,(H,28,33)(H,29,32)/t19-,20-,22+,23-,26+,27+/m1/s1

Potential Energy
Epot(MMFF94)=185.584 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 490.641 g/mol
• logS: -3.96367
• SlogP: 3.6585
• Reactive groups: 0

Topological Properties

• Globularity: 0.0493517
• Sterimol/B1: 2.41828
• Sterimol/B2: 3.80172
• Sterimol/B3: 4.11393
• Sterimol/B4: 9.87782
• Sterimol/L: 22.7238

Surface and Volume Properties

• Accessible surface: 815.042
• Positive charged surface: 617.046
• Negative charged surface: 197.995
• Volume: 479.75
• Hydrophobic surface: 604.887
• Hydrophilic surface: 210.155

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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: 0
• Oprea's lead like rule: 0