ANALYTICONDISCOVERY-ZINC04236622

MMsINC code: MMs00032499

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

Potential Energy
Epot(MMFF94)=184.083 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 490.641 g/mol
• logS: -4.08911
• SlogP: 3.6569
• Reactive groups: 0

Topological Properties

• Globularity: 0.063653
• Sterimol/B1: 4.21732
• Sterimol/B2: 4.2879
• Sterimol/B3: 4.48886
• Sterimol/B4: 6.14608
• Sterimol/L: 22.7091

Surface and Volume Properties

• Accessible surface: 806.543
• Positive charged surface: 598.473
• Negative charged surface: 208.07
• Volume: 480.75
• Hydrophobic surface: 585.782
• Hydrophilic surface: 220.761

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: 1