CHEMSTAR-ZINC04015823

MMsINC code: MMs01087113

• Type: Neutral
• Formula: C₃₀H₂₀N₄O₈
• SMILES: O=C1N(c2ccccc2[N+](=O)[O-])C(=O)C2C1C1(C3C(C2C=C1)C(=O)N(c1ccccc1[N+](=O)[O-])C3=O)c1ccccc1
• InChI: InChI=1/C30H20N4O8/c35-26-22-17-14-15-30(16-8-2-1-3-9-16,24(22)28(37)31(26)18-10-4-6-12-20(18)33(39)40)25-23(17)27(36)32(29(25)38)19-11-5-7-13-21(19)34(41)42/h1-15,17,22-25H/t17-,22+,23-,24+,25-,30-

Potential Energy
Epot(MMFF94)=325.442 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 564.51 g/mol
• logS: -7.18857
• SlogP: 3.552
• Reactive groups: 0

Topological Properties

• Globularity: 0.241023
• Sterimol/B1: 2.63211
• Sterimol/B2: 3.10536
• Sterimol/B3: 8.31498
• Sterimol/B4: 10.5718
• Sterimol/L: 17.0957

Surface and Volume Properties

• Accessible surface: 733.08
• Positive charged surface: 323.99
• Negative charged surface: 409.09
• Volume: 470.875
• Hydrophobic surface: 501.18
• Hydrophilic surface: 231.9

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 4
• 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