NCID-ZINC01574225

MMsINC code: MMs02233451

• Type: Neutral
• Formula: C₂₅H₂₂Cl₂N₄O₇
• SMILES: ClC=1NOC(C=1)C(NC(OCC1c2c(-c3c1cccc3)cccc2)=O)C(=O)NC(C(O)=O)C1ONC(Cl)=C1
• InChI: InChI=1/C25H22Cl2N4O7/c26-19-9-17(37-30-19)21(23(32)28-22(24(33)34)18-10-20(27)31-38-18)29-25(35)36-11-16-14-7-3-1-5-12(14)13-6-2-4-8-15(13)16/h1-10,16-18,21-22,30-31H,11H2,(H,28,32)(H,29,35)(H,33,34)/t17-,18+,21+,22+/m0/s1

Potential Energy
Epot(MMFF94)=133.7 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 561.378 g/mol
• logS: -7.02381
• SlogP: 2.6481
• Reactive groups: 0

Topological Properties

• Globularity: 0.0408318
• Sterimol/B1: 2.6818
• Sterimol/B2: 5.09224
• Sterimol/B3: 5.96164
• Sterimol/B4: 7.49177
• Sterimol/L: 22.5982

Surface and Volume Properties

• Accessible surface: 809.188
• Positive charged surface: 406.056
• Negative charged surface: 393.119
• Volume: 465.625
• Hydrophobic surface: 550.946
• Hydrophilic surface: 258.242

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 6
• 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