NCID-ZINC05125019

MMsINC code: MMs02444137

• Type: Neutral
• Formula: C₂₈H₃₆N₂O₇
• SMILES: O(C(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1cc(cc(O)c1C1CC(CCC1C(C)C)C)CCCCC
• InChI: InChI=1/C28H36N2O7/c1-5-6-7-8-19-14-25(31)27(23-13-18(4)9-11-21(23)17(2)3)26(15-19)37-28(32)22-12-10-20(29(33)34)16-24(22)30(35)36/h10,12,14-18,21,23,31H,5-9,11,13H2,1-4H3/t18-,21-,23-/m1/s1

Potential Energy
Epot(MMFF94)=215.821 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 512.603 g/mol
• logS: -11.9477
• SlogP: 7.33627
• Reactive groups: 0

Topological Properties

• Globularity: 0.137567
• Sterimol/B1: 4.7793
• Sterimol/B2: 4.80796
• Sterimol/B3: 6.7433
• Sterimol/B4: 8.17402
• Sterimol/L: 19.2385

Surface and Volume Properties

• Accessible surface: 772.11
• Positive charged surface: 458.176
• Negative charged surface: 313.934
• Volume: 482.375
• Hydrophobic surface: 519.32
• Hydrophilic surface: 252.79

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• 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