OTAVA-ZINC05222780

MMsINC code: MMs02589528

• Type: Neutral
• Formula: C₂₇H₂₄N₆O₈
• SMILES: O1C(CO)C(O)C(O)C1n1c2N=C(NC(=O)c2nc1)NC(=O)C(N1C(=O)c2c(cccc2)C1=O)Cc1ccccc1
• InChI: InChI=1/C27H24N6O8/c34-11-17-19(35)20(36)26(41-17)32-12-28-18-21(32)29-27(31-23(18)38)30-22(37)16(10-13-6-2-1-3-7-13)33-24(39)14-8-4-5-9-15(14)25(33)40/h1-9,12,16-17,19-20,26,34-36H,10-11H2,(H2,29,30,31,37,38)/t16-,17-,19+,20+,26+/m0/s1

Potential Energy
Epot(MMFF94)=160.545 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 560.523 g/mol
• logS: -5.12054
• SlogP: -0.65533
• Reactive groups: 0

Topological Properties

• Globularity: 0.0523359
• Sterimol/B1: 2.78625
• Sterimol/B2: 4.76084
• Sterimol/B3: 6.13024
• Sterimol/B4: 8.55401
• Sterimol/L: 20.1621

Surface and Volume Properties

• Accessible surface: 799.513
• Positive charged surface: 484.387
• Negative charged surface: 315.126
• Volume: 475.875
• Hydrophobic surface: 480.129
• Hydrophilic surface: 319.384

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 10
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0