IBS-ZINC02090387

MMsINC code: MMs01782069

• Type: Neutral
• Formula: C₂₅H₂₆N₄O₉
• SMILES: O1C=C(C(=O)c2c1cc(OCC(=O)NC(CCCNC(N)=N)C(O)=O)cc2O)c1cc2OCCOc2cc1
• InChI: InChI=1/C25H26N4O9/c26-25(27)28-5-1-2-16(24(33)34)29-21(31)12-37-14-9-17(30)22-20(10-14)38-11-15(23(22)32)13-3-4-18-19(8-13)36-7-6-35-18/h3-4,8-11,16,30H,1-2,5-7,12H2,(H,29,31)(H,33,34)(H4,26,27,28)/t16-/m0/s1

Potential Energy
Epot(MMFF94)=98.8917 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 526.502 g/mol
• logS: -5.0898
• SlogP: 0.99107
• Reactive groups: 1

Topological Properties

• Globularity: 0.0286082
• Sterimol/B1: 2.99087
• Sterimol/B2: 4.9503
• Sterimol/B3: 5.80254
• Sterimol/B4: 7.10777
• Sterimol/L: 25.5114

Surface and Volume Properties

• Accessible surface: 852.787
• Positive charged surface: 571.262
• Negative charged surface: 281.525
• Volume: 461
• Hydrophobic surface: 482.898
• Hydrophilic surface: 369.889

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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