IBS-ZINC02139974

MMsINC code: MMs01794720

• Type: Neutral
• Formula: C₁₉H₂₆N₂O₆
• SMILES: O(Cc1ccccc1)C(=O)N1CCCC1C(=O)NCC(C(O)C(O)=O)(C)C
• InChI: InChI=1/C19H26N2O6/c1-19(2,15(22)17(24)25)12-20-16(23)14-9-6-10-21(14)18(26)27-11-13-7-4-3-5-8-13/h3-5,7-8,14-15,22H,6,9-12H2,1-2H3,(H,20,23)(H,24,25)/t14-,15+/m1/s1

Potential Energy
Epot(MMFF94)=71.9001 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 378.425 g/mol
• logS: -2.6254
• SlogP: 1.6419
• Reactive groups: 0

Topological Properties

• Globularity: 0.0565896
• Sterimol/B1: 3.75062
• Sterimol/B2: 3.77533
• Sterimol/B3: 4.89278
• Sterimol/B4: 5.09971
• Sterimol/L: 19.983

Surface and Volume Properties

• Accessible surface: 664.393
• Positive charged surface: 431.654
• Negative charged surface: 232.739
• Volume: 357.375
• Hydrophobic surface: 460.107
• Hydrophilic surface: 204.286

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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