IBS-ZINC02097055

MMsINC code: MMs01783840

• Type: Neutral
• Formula: C₂₄H₃₂N₂O₅
• SMILES: o1cccc1CNC(=O)CN1CCC2(O)C(CCCC2)C1c1cc(OC)c(OC)cc1
• InChI: InChI=1/C24H32N2O5/c1-29-20-9-8-17(14-21(20)30-2)23-19-7-3-4-10-24(19,28)11-12-26(23)16-22(27)25-15-18-6-5-13-31-18/h5-6,8-9,13-14,19,23,28H,3-4,7,10-12,15-16H2,1-2H3,(H,25,27)/t19-,23+,24+/m0/s1

Potential Energy
Epot(MMFF94)=252.117 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 428.529 g/mol
• logS: -4.5429
• SlogP: 3.6432
• Reactive groups: 0

Topological Properties

• Globularity: 0.12235
• Sterimol/B1: 2.49677
• Sterimol/B2: 2.66548
• Sterimol/B3: 6.04797
• Sterimol/B4: 10.2185
• Sterimol/L: 17.3121

Surface and Volume Properties

• Accessible surface: 696.803
• Positive charged surface: 522.457
• Negative charged surface: 174.345
• Volume: 410.5
• Hydrophobic surface: 596.964
• Hydrophilic surface: 99.839

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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