NCID-ZINC05161361

MMsINC code: MMs02445586

• Type: Neutral
• Formula: C₁₈H₁₈Cl₂N₂O₇
• SMILES: Clc1cc(OCC(OCC2OC(N3C=C(C)C(=O)NC3=O)CC2O)=O)ccc1Cl
• InChI: InChI=1/C18H18Cl2N2O7/c1-9-6-22(18(26)21-17(9)25)15-5-13(23)14(29-15)7-28-16(24)8-27-10-2-3-11(19)12(20)4-10/h2-4,6,13-15,23H,5,7-8H2,1H3,(H,21,25,26)/t13-,14+,15+/m1/s1

Potential Energy
Epot(MMFF94)=56.3218 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 445.255 g/mol
• logS: -4.21692
• SlogP: 1.8469
• Reactive groups: 1

Topological Properties

• Globularity: 0.0473781
• Sterimol/B1: 2.1477
• Sterimol/B2: 2.69986
• Sterimol/B3: 5.8508
• Sterimol/B4: 9.75232
• Sterimol/L: 19.8129

Surface and Volume Properties

• Accessible surface: 700.504
• Positive charged surface: 369.131
• Negative charged surface: 331.373
• Volume: 364.625
• Hydrophobic surface: 488.944
• Hydrophilic surface: 211.56

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1