NCID-ZINC04760617

MMsINC code: MMs02401464

• Type: Neutral
• Formula: C₁₉H₂₈N₂O₅
• SMILES: O(Cc1ccccc1)C(=O)NC(CCC)C(=O)NC(CC(C)C)C(O)=O
• InChI: InChI=1/C19H28N2O5/c1-4-8-15(17(22)20-16(18(23)24)11-13(2)3)21-19(25)26-12-14-9-6-5-7-10-14/h5-7,9-10,13,15-16H,4,8,11-12H2,1-3H3,(H,20,22)(H,21,25)(H,23,24)/t15-,16-/m0/s1

Potential Energy
Epot(MMFF94)=51.9804 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 364.442 g/mol
• logS: -4.37986
• SlogP: 2.9634
• Reactive groups: 0

Topological Properties

• Globularity: 0.087075
• Sterimol/B1: 1.97259
• Sterimol/B2: 3.55865
• Sterimol/B3: 6.03986
• Sterimol/B4: 9.51251
• Sterimol/L: 18.721

Surface and Volume Properties

• Accessible surface: 683.113
• Positive charged surface: 443.941
• Negative charged surface: 239.171
• Volume: 362.625
• Hydrophobic surface: 455.617
• Hydrophilic surface: 227.496

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• 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