AURORAFEINCHEMIE-ZINC05788153

MMsINC code: MMs00476457

• Type: Neutral
• Formula: C₂₄H₃₀N₂O₅
• SMILES: o1cccc1C(=O)NC(Cc1ccccc1)C(OCC(=O)NC1CCCC(C)C1C)=O
• InChI: InChI=1/C24H30N2O5/c1-16-8-6-11-19(17(16)2)25-22(27)15-31-24(29)20(14-18-9-4-3-5-10-18)26-23(28)21-12-7-13-30-21/h3-5,7,9-10,12-13,16-17,19-20H,6,8,11,14-15H2,1-2H3,(H,25,27)(H,26,28)/t16-,17+,19-,20-/m0/s1

Potential Energy
Epot(MMFF94)=95.1833 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 426.513 g/mol
• logS: -5.88082
• SlogP: 3.10477
• Reactive groups: 0

Topological Properties

• Globularity: 0.050856
• Sterimol/B1: 4.24762
• Sterimol/B2: 4.43009
• Sterimol/B3: 4.9819
• Sterimol/B4: 7.99703
• Sterimol/L: 18.8611

Surface and Volume Properties

• Accessible surface: 738.648
• Positive charged surface: 461.841
• Negative charged surface: 276.807
• Volume: 418
• Hydrophobic surface: 603.911
• Hydrophilic surface: 134.737

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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