OTAVA-ZINC06142269

MMsINC code: MMs02605239

• Type: Neutral
• Formula: C₃₀H₂₅N₃O₉
• SMILES: O1C(COC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C1N1N=C(C)C(=O)NC1=O
• InChI: InChI=1/C30H25N3O9/c1-18-25(34)31-30(38)33(32-18)26-24(42-29(37)21-15-9-4-10-16-21)23(41-28(36)20-13-7-3-8-14-20)22(40-26)17-39-27(35)19-11-5-2-6-12-19/h2-16,22-24,26H,17H2,1H3,(H,31,34,38)/t22-,23+,24+,26-/m0/s1

Potential Energy
Epot(MMFF94)=171.848 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 571.542 g/mol
• logS: -7.28031
• SlogP: 2.9472
• Reactive groups: 0

Topological Properties

• Globularity: 0.136036
• Sterimol/B1: 2.12159
• Sterimol/B2: 5.09898
• Sterimol/B3: 7.02961
• Sterimol/B4: 10.4148
• Sterimol/L: 19.6984

Surface and Volume Properties

• Accessible surface: 826.738
• Positive charged surface: 456.062
• Negative charged surface: 370.676
• Volume: 506.125
• Hydrophobic surface: 612.968
• Hydrophilic surface: 213.77

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