NCID-ZINC05641536

MMsINC code: MMs02482359

• Type: Neutral
• Formula: C₂₇H₂₈N₄O₁₀
• SMILES: O1C(C)C(O)C(N)CC1OC1CC(O)(C(=O)C)C(N=[N+]=[N-])c2c1c(O)c1c(C(=O)c3c(C1=O)c(OC)ccc3)c2O
• InChI: InChI=1/C27H28N4O10/c1-9-21(33)12(28)7-15(40-9)41-14-8-27(38,10(2)32)26(30-31-29)20-17(14)24(36)19-18(25(20)37)22(34)11-5-4-6-13(39-3)16(11)23(19)35/h4-6,9,12,14-15,21,26,33,36-38H,7-8,28H2,1-3H3/t9-,12-,14+,15+,21-,26-,27+/m1/s1

Potential Energy
Epot(MMFF94)=196.287 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 568.539 g/mol
• logS: -4.14415
• SlogP: 2.0288
• Reactive groups: 1

Topological Properties

• Globularity: 0.0492161
• Sterimol/B1: 3.01736
• Sterimol/B2: 4.88797
• Sterimol/B3: 6.4008
• Sterimol/B4: 8.94855
• Sterimol/L: 18.8114

Surface and Volume Properties

• Accessible surface: 777.754
• Positive charged surface: 504.972
• Negative charged surface: 272.782
• Volume: 477.875
• Hydrophobic surface: 441.498
• Hydrophilic surface: 336.256

Pharmacophoric Properties

• Hydrogen bond donors: 5
• 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: 2
• Oprea's lead like rule: 0