NCID-ZINC04430818

MMsINC code: MMs02388575

• Type: Neutral
• Formula: C₃₁H₃₁N₃O₁₂
• SMILES: OC12C(CC3C(C1=O)C(=O)c1c(cccc1O)C3(O)C)C(N(C)C)C(=O)C(C(=O)NCNc1cccc(C(O)=O)c1C(O)=O)C2=O
• InChI: InChI=1/C31H31N3O12/c1-30(45)13-7-5-9-17(35)19(13)23(36)20-14(30)10-15-22(34(2)3)24(37)21(26(39)31(15,46)25(20)38)27(40)33-11-32-16-8-4-6-12(28(41)42)18(16)29(43)44/h4-9,14-15,20-22,32,35,45-46H,10-11H2,1-3H3,(H,33,40)(H,41,42)(H,43,44)/t14-,15-,20+,21-,22-,30+,31-/m0/s1

Potential Energy
Epot(MMFF94)=157.647 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 637.598 g/mol
• logS: -3.83705
• SlogP: -0.0596
• Reactive groups: 0

Topological Properties

• Globularity: 0.102687
• Sterimol/B1: 3.86236
• Sterimol/B2: 4.88663
• Sterimol/B3: 5.4591
• Sterimol/B4: 7.35463
• Sterimol/L: 20.1522

Surface and Volume Properties

• Accessible surface: 818.212
• Positive charged surface: 505.897
• Negative charged surface: 312.315
• Volume: 540.375
• Hydrophobic surface: 424.891
• Hydrophilic surface: 393.321

Pharmacophoric Properties

• Hydrogen bond donors: 9
• Hydrogen bond acceptors: 13
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 3
• Oprea's lead like rule: 0