ANALYTICONDISCOVERY-ZINC04221652

MMsINC code: MMs00030010

• Type: Neutral
• Formula: C₂₅H₃₆N₄O₉
• SMILES: O(C)c1ccc(cc1)CC(NC(=O)C=1CC(O)C(O)C(N(NC(OC(C)C)=O)C(OC(C)C)=O)C=1)C(=O)N
• InChI: InChI=1/C25H36N4O9/c1-13(2)37-24(34)28-29(25(35)38-14(3)4)19-11-16(12-20(30)21(19)31)23(33)27-18(22(26)32)10-15-6-8-17(36-5)9-7-15/h6-9,11,13-14,18-21,30-31H,10,12H2,1-5H3,(H2,26,32)(H,27,33)(H,28,34)/t18-,19+,20+,21-/m0/s1

Potential Energy
Epot(MMFF94)=109.182 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 536.582 g/mol
• logS: -3.87606
• SlogP: 0.52487
• Reactive groups: 0

Topological Properties

• Globularity: 0.140028
• Sterimol/B1: 2.35808
• Sterimol/B2: 2.84703
• Sterimol/B3: 7.73215
• Sterimol/B4: 8.83228
• Sterimol/L: 19.1016

Surface and Volume Properties

• Accessible surface: 823.799
• Positive charged surface: 550.596
• Negative charged surface: 273.203
• Volume: 498.25
• Hydrophobic surface: 477.968
• Hydrophilic surface: 345.831

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 7
• 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