PUBCHEM-ZINC05734071

MMsINC code: MMs03364642

• Type: Neutral
• Formula: C₃₁H₂₄N₄O₈
• SMILES: O1C(C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C1COC(=O)c1ccccc1)c1oc2ncnc(N)c2n1
• InChI: InChI=1/C31H24N4O8/c32-26-22-27(34-17-33-26)43-28(35-22)25-24(42-31(38)20-14-8-3-9-15-20)23(41-30(37)19-12-6-2-7-13-19)21(40-25)16-39-29(36)18-10-4-1-5-11-18/h1-15,17,21,23-25H,16H2,(H2,32,33,34)/t21-,23-,24-,25+/m0/s1

Potential Energy
Epot(MMFF94)=159.948 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 580.553 g/mol
• logS: -8.33946
• SlogP: 4.0436
• Reactive groups: 0

Topological Properties

• Globularity: 0.223469
• Sterimol/B1: 3.91058
• Sterimol/B2: 5.63986
• Sterimol/B3: 5.89596
• Sterimol/B4: 9.3103
• Sterimol/L: 20.8106

Surface and Volume Properties

• Accessible surface: 868.107
• Positive charged surface: 505.623
• Negative charged surface: 362.484
• Volume: 520.125
• Hydrophobic surface: 608.053
• Hydrophilic surface: 260.054

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 7
• 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