IFLAB-ZINC04941345

MMsINC code: MMs02068552

• Type: Neutral
• Formula: C₁₉H₂₅N₃O₅
• SMILES: O1C(COC12CCCCC2)CNC(=O)C(=O)Nc1cc(NC(=O)C)ccc1
• InChI: InChI=1/C19H25N3O5/c1-13(23)21-14-6-5-7-15(10-14)22-18(25)17(24)20-11-16-12-26-19(27-16)8-3-2-4-9-19/h5-7,10,16H,2-4,8-9,11-12H2,1H3,(H,20,24)(H,21,23)(H,22,25)/t16-/m0/s1

Potential Energy
Epot(MMFF94)=95.13 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 375.425 g/mol
• logS: -3.93021
• SlogP: 1.7755
• Reactive groups: 0

Topological Properties

• Globularity: 0.0304735
• Sterimol/B1: 3.59718
• Sterimol/B2: 3.8209
• Sterimol/B3: 3.88816
• Sterimol/B4: 6.35522
• Sterimol/L: 19.6826

Surface and Volume Properties

• Accessible surface: 662.698
• Positive charged surface: 460.199
• Negative charged surface: 202.499
• Volume: 353
• Hydrophobic surface: 507.916
• Hydrophilic surface: 154.782

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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