NCID-ZINC04900349

MMsINC code: MMs02414896

• 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)=140.673 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: 0.120243
• Sterimol/B1: 2.45015
• Sterimol/B2: 4.63777
• Sterimol/B3: 6.54127
• Sterimol/B4: 8.02236
• Sterimol/L: 20.0235

Surface and Volume Properties

• Accessible surface: 750.345
• Positive charged surface: 458.12
• Negative charged surface: 292.225
• Volume: 435.5
• Hydrophobic surface: 422.26
• Hydrophilic surface: 328.085

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