NCID-ZINC04983485

MMsINC code: MMs02423776

• Type: Neutral
• Formula: C₂₆H₃₅N₅O₇
• SMILES: Oc1ccc(cc1)CC(NC(=O)C(NC(=O)C(NC(OCc1ccccc1)=O)CO)CC(C)C)C(=O)NN
• InChI: InChI=1/C26H35N5O7/c1-16(2)12-20(23(34)29-21(25(36)31-27)13-17-8-10-19(33)11-9-17)28-24(35)22(14-32)30-26(37)38-15-18-6-4-3-5-7-18/h3-11,16,20-22,32-33H,12-15,27H2,1-2H3,(H,28,35)(H,29,34)(H,30,37)(H,31,36)/t20-,21-,22+/m0/s1

Potential Energy
Epot(MMFF94)=143.291 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 529.594 g/mol
• logS: -5.03576
• SlogP: 0.49397
• Reactive groups: 0

Topological Properties

• Globularity: 0.0928296
• Sterimol/B1: 2.13478
• Sterimol/B2: 2.3821
• Sterimol/B3: 7.29314
• Sterimol/B4: 11.0228
• Sterimol/L: 21.9022

Surface and Volume Properties

• Accessible surface: 884.921
• Positive charged surface: 577.035
• Negative charged surface: 307.886
• Volume: 498.625
• Hydrophobic surface: 539.921
• Hydrophilic surface: 345

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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