SIAL-ZINC04552417

MMsINC code: MMs03922581

• Type: Neutral
• Formula: C₂₂H₂₁ClN₂O₇
• SMILES: Clc1c2c(c(O)c3c(CC4C(O)(C(=O)C(C(=O)N)C(=O)C4N(C)C)C3=O)c2C)c(O)cc1
• InChI: InChI=1/C22H21ClN2O7/c1-7-8-6-9-16(25(2)3)18(28)15(21(24)31)20(30)22(9,32)19(29)13(8)17(27)14-11(26)5-4-10(23)12(7)14/h4-5,9,15-16,26-27,32H,6H2,1-3H3,(H2,24,31)/t9-,15+,16-,22+/m0/s1

Potential Energy
Epot(MMFF94)=190.566 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 460.87 g/mol
• logS: -4.85411
• SlogP: 0.48239
• Reactive groups: 0

Topological Properties

• Globularity: 0.0823646
• Sterimol/B1: 2.51862
• Sterimol/B2: 2.74955
• Sterimol/B3: 4.58269
• Sterimol/B4: 7.76647
• Sterimol/L: 14.905

Surface and Volume Properties

• Accessible surface: 614.338
• Positive charged surface: 381.12
• Negative charged surface: 223.204
• Volume: 381.5
• Hydrophobic surface: 370.152
• Hydrophilic surface: 244.186

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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