NCID-ZINC05822769

MMsINC code: MMs02502661

• Type: Neutral
• Formula: C₂₃H₂₅N₇O₇
• SMILES: O1C(COC(=O)NC(Cc2c3c([nH]c2)cccc3)C(OC)=O)C(N=[N+]=[N-])CC1N1C=C(C)C(=O)NC1=O
• InChI: InChI=1/C23H25N7O7/c1-12-10-30(22(33)27-20(12)31)19-8-16(28-29-24)18(37-19)11-36-23(34)26-17(21(32)35-2)7-13-9-25-15-6-4-3-5-14(13)15/h3-6,9-10,16-19,25H,7-8,11H2,1-2H3,(H,26,34)(H,27,31,33)/t16-,17+,18+,19-/m1/s1

Potential Energy
Epot(MMFF94)=59.3792 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 511.495 g/mol
• logS: -3.64094
• SlogP: 2.22767
• Reactive groups: 1

Topological Properties

• Globularity: 0.178697
• Sterimol/B1: 2.34552
• Sterimol/B2: 5.90683
• Sterimol/B3: 7.79203
• Sterimol/B4: 10.1389
• Sterimol/L: 17.8639

Surface and Volume Properties

• Accessible surface: 813.779
• Positive charged surface: 492.58
• Negative charged surface: 318.202
• Volume: 444.625
• Hydrophobic surface: 508.483
• Hydrophilic surface: 305.296

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0