PUBCHEM-ZINC06159242

MMsINC code: MMs03570355

• Type: Neutral
• Formula: C₂₅H₄₀N₂O₄
• SMILES: OC(CC(O)CN1C2C(CCC1C(=O)NC(C)(C)C)CCCC2)c1ccc(cc1)CO
• InChI: InChI=1/C25H40N2O4/c1-25(2,3)26-24(31)22-13-12-18-6-4-5-7-21(18)27(22)15-20(29)14-23(30)19-10-8-17(16-28)9-11-19/h8-11,18,20-23,28-30H,4-7,12-16H2,1-3H3,(H,26,31)/t18-,20-,21+,22+,23+/m1/s1

Potential Energy
Epot(MMFF94)=127.405 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 432.605 g/mol
• logS: -3.87632
• SlogP: 3.2631
• Reactive groups: 0

Topological Properties

• Globularity: 0.0729366
• Sterimol/B1: 2.60583
• Sterimol/B2: 3.86669
• Sterimol/B3: 4.5393
• Sterimol/B4: 9.36925
• Sterimol/L: 17.9725

Surface and Volume Properties

• Accessible surface: 712.776
• Positive charged surface: 510.492
• Negative charged surface: 202.283
• Volume: 441.625
• Hydrophobic surface: 536.705
• Hydrophilic surface: 176.071

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1