NCID-ZINC05699043

MMsINC code: MMs02486088

• Type: Neutral
• Formula: C₃₀H₃₃N₇O₇
• SMILES: O1C(CO)C(NC(=O)C(\N=C/c2cc3OCOc3cc2)Cc2ccc(OC)cc2)C(O)C1n1c2ncnc(N(C)C)c2nc1
• InChI: InChI=1/C30H33N7O7/c1-36(2)27-25-28(33-14-32-27)37(15-34-25)30-26(39)24(23(13-38)44-30)35-29(40)20(10-17-4-7-19(41-3)8-5-17)31-12-18-6-9-21-22(11-18)43-16-42-21/h4-9,11-12,14-15,20,23-24,26,30,38-39H,10,13,16H2,1-3H3,(H,35,40)/b31-12-/t20-,23+,24-,26+,30+/m1/s1

Potential Energy
Epot(MMFF94)=315.791 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 603.636 g/mol
• logS: -5.27439
• SlogP: 1.19087
• Reactive groups: 0

Topological Properties

• Globularity: 0.176873
• Sterimol/B1: 2.82972
• Sterimol/B2: 5.39308
• Sterimol/B3: 7.06728
• Sterimol/B4: 9.09134
• Sterimol/L: 20.9197

Surface and Volume Properties

• Accessible surface: 892.279
• Positive charged surface: 693.628
• Negative charged surface: 198.651
• Volume: 545.75
• Hydrophobic surface: 616.536
• Hydrophilic surface: 275.743

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 11
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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