SIAL-ZINC04533600

MMsINC code: MMs03918789

• Type: Neutral
• Formula: C₂₇H₃₃N₃O₈
• SMILES: OC12C(CC3C(C1=O)C(=O)c1c(cccc1O)C3(O)C)C(N(C)C)C(=O)C(C(=O)NCN1CCCC1)C2=O
• InChI: InChI=1/C27H33N3O8/c1-26(37)13-7-6-8-16(31)17(13)21(32)18-14(26)11-15-20(29(2)3)22(33)19(24(35)27(15,38)23(18)34)25(36)28-12-30-9-4-5-10-30/h6-8,14-15,18-20,31,37-38H,4-5,9-12H2,1-3H3,(H,28,36)/t14-,15-,18+,19-,20-,26+,27-/m1/s1

Potential Energy
Epot(MMFF94)=119.66 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 527.574 g/mol
• logS: -2.75772
• SlogP: -0.4723
• Reactive groups: 0

Topological Properties

• Globularity: 0.10828
• Sterimol/B1: 4.15797
• Sterimol/B2: 5.44465
• Sterimol/B3: 5.90016
• Sterimol/B4: 6.59158
• Sterimol/L: 18.3291

Surface and Volume Properties

• Accessible surface: 722.764
• Positive charged surface: 507.261
• Negative charged surface: 215.503
• Volume: 471.125
• Hydrophobic surface: 502.381
• Hydrophilic surface: 220.383

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 10
• 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: 2
• Oprea's lead like rule: 0