PUBCHEM-ZINC06239726

MMsINC code: MMs03631325

• Type: Neutral
• Formula: C₃₁H₃₀N₄O₇
• SMILES: O1C(COC(c2ccc(OC)cc2)(c2ccc(OC)cc2)c2ccccc2)C(O)C(O)C1n1c2NC=NC(=O)c2nc1
• InChI: InChI=1/C31H30N4O7/c1-39-22-12-8-20(9-13-22)31(19-6-4-3-5-7-19,21-10-14-23(40-2)15-11-21)41-16-24-26(36)27(37)30(42-24)35-18-34-25-28(35)32-17-33-29(25)38/h3-15,17-18,24,26-27,30,36-37H,16H2,1-2H3,(H,32,33,38)/t24-,26-,27+,30-/m1/s1

Potential Energy
Epot(MMFF94)=237.057 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 570.602 g/mol
• logS: -6.36437
• SlogP: 3.5292
• Reactive groups: 0

Topological Properties

• Globularity: 0.269947
• Sterimol/B1: 2.15705
• Sterimol/B2: 2.3417
• Sterimol/B3: 9.66539
• Sterimol/B4: 11.7595
• Sterimol/L: 18.6995

Surface and Volume Properties

• Accessible surface: 863
• Positive charged surface: 593.504
• Negative charged surface: 269.496
• Volume: 516.625
• Hydrophobic surface: 614.009
• Hydrophilic surface: 248.991

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 9
• 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