NCID-ZINC03594212

MMsINC code: MMs02380794

• Type: Neutral
• Formula: C₂₅H₂₃N₃O₇
• SMILES: O1CC2=C(C=C3N(Cc4c3nc3c(c4)cccc3)C2=O)C(OC(=O)C(N)CCC(O)=O)(CC)C1=O
• InChI: InChI=1/C25H23N3O7/c1-2-25(35-23(32)17(26)7-8-20(29)30)16-10-19-21-14(9-13-5-3-4-6-18(13)27-21)11-28(19)22(31)15(16)12-34-24(25)33/h3-6,9-10,17H,2,7-8,11-12,26H2,1H3,(H,29,30)/t17-,25+/m1/s1

Potential Energy
Epot(MMFF94)=114.696 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 477.473 g/mol
• logS: -4.79914
• SlogP: 1.9354
• Reactive groups: 0

Topological Properties

• Globularity: 0.140373
• Sterimol/B1: 2.55409
• Sterimol/B2: 4.42067
• Sterimol/B3: 7.09655
• Sterimol/B4: 8.35104
• Sterimol/L: 18.1593

Surface and Volume Properties

• Accessible surface: 721.227
• Positive charged surface: 453.906
• Negative charged surface: 262.259
• Volume: 419.75
• Hydrophobic surface: 428.24
• Hydrophilic surface: 292.987

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 7
• 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: 0