PUBCHEM-ZINC03936138

MMsINC code: MMs03084848

• Type: Neutral
• Formula: C₃₁H₃₄N₄O₁₀
• SMILES: O1C(C)C(N=C1c1cccc(O)c1O)C(=O)N(CCCNC(=O)c1cccc(O)c1O)CCCNC(=O)c1cccc(O)c1O
• InChI: InChI=1/C31H34N4O10/c1-17-24(34-30(45-17)20-9-4-12-23(38)27(20)41)31(44)35(15-5-13-32-28(42)18-7-2-10-21(36)25(18)39)16-6-14-33-29(43)19-8-3-11-22(37)26(19)40/h2-4,7-12,17,24,36-41H,5-6,13-16H2,1H3,(H,32,42)(H,33,43)/t17-,24+/m1/s1

Potential Energy
Epot(MMFF94)=180.123 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 622.631 g/mol
• logS: -4.51679
• SlogP: 1.9229
• Reactive groups: 0

Topological Properties

• Globularity: 0.0592403
• Sterimol/B1: 3.0266
• Sterimol/B2: 5.41316
• Sterimol/B3: 8.69914
• Sterimol/B4: 9.22744
• Sterimol/L: 23.3896

Surface and Volume Properties

• Accessible surface: 980.186
• Positive charged surface: 635.545
• Negative charged surface: 344.642
• Volume: 560.375
• Hydrophobic surface: 584.223
• Hydrophilic surface: 395.963

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 10
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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