PUBCHEM-ZINC04557007

MMsINC code: MMs03133732

• Type: Neutral
• Formula: C₂₇H₃₈N₆O₉
• SMILES: O(C(=O)CCC(=O)NC(C(=O)NC(C(=O)N1CCCC1C(=O)NC(C(C)C)C(=O)Nc1ccc([N+](=O)[O-])cc1)C)C)C
• InChI: InChI=1/C27H38N6O9/c1-15(2)23(26(38)30-18-8-10-19(11-9-18)33(40)41)31-25(37)20-7-6-14-32(20)27(39)17(4)29-24(36)16(3)28-21(34)12-13-22(35)42-5/h8-11,15-17,20,23H,6-7,12-14H2,1-5H3,(H,28,34)(H,29,36)(H,30,38)(H,31,37)/t16-,17-,20-,23+/m1/s1

Potential Energy
Epot(MMFF94)=160.577 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 590.634 g/mol
• logS: -5.07105
• SlogP: 0.6277
• Reactive groups: 1

Topological Properties

• Globularity: 0.0378098
• Sterimol/B1: 2.29179
• Sterimol/B2: 5.26966
• Sterimol/B3: 6.72079
• Sterimol/B4: 8.45477
• Sterimol/L: 28.7042

Surface and Volume Properties

• Accessible surface: 952.527
• Positive charged surface: 612.171
• Negative charged surface: 340.356
• Volume: 542.625
• Hydrophobic surface: 610.144
• Hydrophilic surface: 342.383

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• 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