NCID-ZINC05460366

MMsINC code: MMs02463735

• Type: Neutral
• Formula: C₃₅H₃₈N₄O₇
• SMILES: O(Cc1ccccc1)C(=O)C(NC(=O)C(N(C(OCc1ccccc1)=O)C(OCc1ccccc1)=O)Cc1nc[nH]c1)C(CC)C
• InChI: InChI=1/C35H38N4O7/c1-3-25(2)31(33(41)44-21-26-13-7-4-8-14-26)38-32(40)30(19-29-20-36-24-37-29)39(34(42)45-22-27-15-9-5-10-16-27)35(43)46-23-28-17-11-6-12-18-28/h4-18,20,24-25,30-31H,3,19,21-23H2,1-2H3,(H,36,37)(H,38,40)/t25-,30+,31+/m0/s1

Potential Energy
Epot(MMFF94)=111.596 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 626.71 g/mol
• logS: -7.91499
• SlogP: 6.36987
• Reactive groups: 0

Topological Properties

• Globularity: 0.179152
• Sterimol/B1: 3.2225
• Sterimol/B2: 3.86268
• Sterimol/B3: 9.63265
• Sterimol/B4: 9.89164
• Sterimol/L: 22.5355

Surface and Volume Properties

• Accessible surface: 981.882
• Positive charged surface: 619.983
• Negative charged surface: 361.899
• Volume: 600.25
• Hydrophobic surface: 805.173
• Hydrophilic surface: 176.709

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 6
• 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