ANALYTICONDISCOVERY-ZINC04221551

MMsINC code: MMs00029939

• Type: Neutral
• Formula: C₂₆H₃₂N₆O₈
• SMILES: OC(=O)C1N(CCC1NC(=O)c1n(ccc1)C)C(=O)CCC(=O)N1CC(NC(=O)c2n(ccc2)C)CC1C(O)=O
• InChI: InChI=1/C26H32N6O8/c1-29-10-3-5-17(29)23(35)27-15-13-19(25(37)38)32(14-15)21(34)8-7-20(33)31-12-9-16(22(31)26(39)40)28-24(36)18-6-4-11-30(18)2/h3-6,10-11,15-16,19,22H,7-9,12-14H2,1-2H3,(H,27,35)(H,28,36)(H,37,38)(H,39,40)/t15-,16-,19-,22-/m0/s1

Potential Energy
Epot(MMFF94)=70.5251 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 556.576 g/mol
• logS: -1.04168
• SlogP: 0.1302
• Reactive groups: 0

Topological Properties

• Globularity: 0.0357631
• Sterimol/B1: 4.09732
• Sterimol/B2: 4.64529
• Sterimol/B3: 6.38505
• Sterimol/B4: 7.66774
• Sterimol/L: 24.0216

Surface and Volume Properties

• Accessible surface: 897.76
• Positive charged surface: 591.214
• Negative charged surface: 306.547
• Volume: 504
• Hydrophobic surface: 570.057
• Hydrophilic surface: 327.703

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0