ANALYTICONDISCOVERY-ZINC04236706

MMsINC code: MMs00032577

• Type: Neutral
• Formula: C₂₅H₄₄N₂O₅
• SMILES: O(C(=O)NCCC)C1CCC2(C(CCC(O)C2CC(=O)N2CCC(CC2)C)C1(CO)C)C
• InChI: InChI=1/C25H44N2O5/c1-5-12-26-23(31)32-21-8-11-24(3)18(15-22(30)27-13-9-17(2)10-14-27)19(29)6-7-20(24)25(21,4)16-28/h17-21,28-29H,5-16H2,1-4H3,(H,26,31)/t18-,19-,20-,21-,24+,25+/m1/s1

Potential Energy
Epot(MMFF94)=164.509 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 452.636 g/mol
• logS: -3.30877
• SlogP: 3.3256
• Reactive groups: 0

Topological Properties

• Globularity: 0.0541628
• Sterimol/B1: 3.91953
• Sterimol/B2: 4.06661
• Sterimol/B3: 4.8742
• Sterimol/B4: 5.51979
• Sterimol/L: 23.0766

Surface and Volume Properties

• Accessible surface: 748.852
• Positive charged surface: 586.619
• Negative charged surface: 162.233
• Volume: 453.875
• Hydrophobic surface: 533.883
• Hydrophilic surface: 214.969

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• 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