ANALYTICONDISCOVERY-ZINC04236631

MMsINC code: MMs00032508

• Type: Neutral
• Formula: C₂₅H₄₄N₂O₅
• SMILES: O(C(=O)NC(C)C)C1CCC2(C(CCC(O)C2CC(=O)N2CCC(CC2)C)C1(CO)C)C
• InChI: InChI=1/C25H44N2O5/c1-16(2)26-23(31)32-21-8-11-24(4)18(14-22(30)27-12-9-17(3)10-13-27)19(29)6-7-20(24)25(21,5)15-28/h16-21,28-29H,6-15H2,1-5H3,(H,26,31)/t18-,19-,20-,21-,24+,25+/m1/s1

Potential Energy
Epot(MMFF94)=174.083 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 452.636 g/mol
• logS: -3.43421
• SlogP: 3.324
• Reactive groups: 0

Topological Properties

• Globularity: 0.0781943
• Sterimol/B1: 2.7289
• Sterimol/B2: 3.10858
• Sterimol/B3: 5.68774
• Sterimol/B4: 6.04593
• Sterimol/L: 21.2602

Surface and Volume Properties

• Accessible surface: 730.684
• Positive charged surface: 566.606
• Negative charged surface: 164.079
• Volume: 454.375
• Hydrophobic surface: 509.51
• Hydrophilic surface: 221.174

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