NCID-ZINC04900348

MMsINC code: MMs02414894

• Type: Neutral
• Formula: C₂₂H₃₀N₄O₉
• SMILES: Oc1c([N+](=O)[O-])c(ccc1C)C(=O)NC(C(O)C)C(=O)NC(C(C)C)C(=O)N1CCCC1C(O)=O
• InChI: InChI=1/C22H30N4O9/c1-10(2)15(21(31)25-9-5-6-14(25)22(32)33)23-20(30)16(12(4)27)24-19(29)13-8-7-11(3)18(28)17(13)26(34)35/h7-8,10,12,14-16,27-28H,5-6,9H2,1-4H3,(H,23,30)(H,24,29)(H,32,33)/t12-,14+,15-,16-/m0/s1

Potential Energy
Epot(MMFF94)=142.427 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 494.501 g/mol
• logS: -3.76255
• SlogP: 0.30442
• Reactive groups: 0

Topological Properties

• Globularity: 0.0658565
• Sterimol/B1: 2.37332
• Sterimol/B2: 3.23098
• Sterimol/B3: 5.964
• Sterimol/B4: 7.46954
• Sterimol/L: 20.1597

Surface and Volume Properties

• Accessible surface: 755.805
• Positive charged surface: 470.159
• Negative charged surface: 285.646
• Volume: 437
• Hydrophobic surface: 440.47
• Hydrophilic surface: 315.335

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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