IBS-ZINC02104134

MMsINC code: MMs01785803

• Type: Neutral
• Formula: C₁₉H₂₈N₂O₄
• SMILES: O(C)c1cc(ccc1O)C1N(CCC2(O)C1CCCC2)CCC(=O)N
• InChI: InChI=1/C19H28N2O4/c1-25-16-12-13(5-6-15(16)22)18-14-4-2-3-8-19(14,24)9-11-21(18)10-7-17(20)23/h5-6,12,14,18,22,24H,2-4,7-11H2,1H3,(H2,20,23)/t14-,18+,19+/m0/s1

Potential Energy
Epot(MMFF94)=211.238 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 348.443 g/mol
• logS: -2.59901
• SlogP: 2.0398
• Reactive groups: 0

Topological Properties

• Globularity: 0.186359
• Sterimol/B1: 2.71453
• Sterimol/B2: 3.36751
• Sterimol/B3: 5.01725
• Sterimol/B4: 7.95553
• Sterimol/L: 14.4252

Surface and Volume Properties

• Accessible surface: 562.683
• Positive charged surface: 440.876
• Negative charged surface: 121.807
• Volume: 331.75
• Hydrophobic surface: 376.119
• Hydrophilic surface: 186.564

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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