PUBCHEM-ZINC04534342

MMsINC code: MMs03131007

• Type: Neutral
• Formula: C₂₉H₃₉N₅O₇
• SMILES: O(C(C)(C)C)C(=O)NC(Cc1ccccc1)C(=O)NC(C(=O)NC(CCCC)C(=O)Nc1ccc([N+](=O)[O-])cc1)C
• InChI: InChI=1/C29H39N5O7/c1-6-7-13-23(26(36)31-21-14-16-22(17-15-21)34(39)40)32-25(35)19(2)30-27(37)24(18-20-11-9-8-10-12-20)33-28(38)41-29(3,4)5/h8-12,14-17,19,23-24H,6-7,13,18H2,1-5H3,(H,30,37)(H,31,36)(H,32,35)(H,33,38)/t19-,23-,24+/m0/s1

Potential Energy
Epot(MMFF94)=158.891 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 569.659 g/mol
• logS: -7.66936
• SlogP: 3.84897
• Reactive groups: 0

Topological Properties

• Globularity: 0.0574897
• Sterimol/B1: 2.54005
• Sterimol/B2: 5.4519
• Sterimol/B3: 5.49784
• Sterimol/B4: 9.67004
• Sterimol/L: 25.3603

Surface and Volume Properties

• Accessible surface: 921.832
• Positive charged surface: 566.784
• Negative charged surface: 355.048
• Volume: 542.75
• Hydrophobic surface: 638.869
• Hydrophilic surface: 282.963

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• 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: 2
• Oprea's lead like rule: 0