NCID-ZINC05923987

MMsINC code: MMs02511724

• Type: Neutral
• Formula: C₂₀H₂₇N₅O₁₁
• SMILES: O1C(CO)C(O)C(CCN(O)CC2OC(N3C=CC(=O)NC3=O)C(O)C2O)C1N1C=CC(=O)NC1=O
• InChI: InChI=1/C20H27N5O11/c26-8-11-14(29)9(17(36-11)24-5-2-12(27)21-19(24)32)1-4-23(34)7-10-15(30)16(31)18(35-10)25-6-3-13(28)22-20(25)33/h2-3,5-6,9-11,14-18,26,29-31,34H,1,4,7-8H2,(H,21,27,32)(H,22,28,33)/t9-,10-,11+,14+,15+,16+,17-,18-/m1/s1

Potential Energy
Epot(MMFF94)=99.1297 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 513.46 g/mol
• logS: -0.40627
• SlogP: -3.6603
• Reactive groups: 0

Topological Properties

• Globularity: 0.0474535
• Sterimol/B1: 3.07247
• Sterimol/B2: 3.95826
• Sterimol/B3: 4.65999
• Sterimol/B4: 7.58067
• Sterimol/L: 18.7486

Surface and Volume Properties

• Accessible surface: 743.375
• Positive charged surface: 498.24
• Negative charged surface: 245.135
• Volume: 422.125
• Hydrophobic surface: 343.897
• Hydrophilic surface: 399.478

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 12
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

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