IBS-ZINC03984725

MMsINC code: MMs01873015

• Type: Neutral
• Formula: C₂₁H₁₅ClN₂O₄
• SMILES: ClC1\C(=N\C(Cc2c3c([nH]c2)cccc3)C(O)=O)\C(=O)c2c(cccc2)C1=O
• InChI: InChI=1/C21H15ClN2O4/c22-17-18(20(26)14-7-2-1-6-13(14)19(17)25)24-16(21(27)28)9-11-10-23-15-8-4-3-5-12(11)15/h1-8,10,16-17,23H,9H2,(H,27,28)/b24-18-/t16-,17+/m1/s1

Potential Energy
Epot(MMFF94)=104.966 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 394.814 g/mol
• logS: -5.45005
• SlogP: 3.71107
• Reactive groups: 0

Topological Properties

• Globularity: 0.282903
• Sterimol/B1: 3.25769
• Sterimol/B2: 3.36848
• Sterimol/B3: 6.65789
• Sterimol/B4: 7.81038
• Sterimol/L: 13.2481

Surface and Volume Properties

• Accessible surface: 599.262
• Positive charged surface: 305.475
• Negative charged surface: 291.546
• Volume: 347.375
• Hydrophobic surface: 375.682
• Hydrophilic surface: 223.58

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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